PubChemLite - Acetamide, n-[4-[3-(2-aminoethoxy)-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]- (C25H26Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN

InChI

InChI=1S/C25H26Cl2N6O2S/c1-25(2,35-12-11-28)10-9-16-3-7-21(19(26)13-16)29-23(34)15-36-24-30-31-32-33(24)22-8-6-18(14-20(22)27)17-4-5-17/h3,6-8,13-14,17H,4-5,11-12,15,28H2,1-2H3,(H,29,34)

InChIKey

QCVSKJNAVONEPQ-UHFFFAOYSA-N

Compound name

N-[4-[3-(2-aminoethoxy)-3-methylbut-1-ynyl]-2-chlorophenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	545.12878	217.7
[M+Na]+	567.11072	231.0
[M-H]-	543.11422	222.2
[M+NH4]+	562.15532	217.4
[M+K]+	583.08466	218.4
[M+H-H2O]+	527.11876	204.6
[M+HCOO]-	589.11970	218.6
[M+CH3COO]-	603.13535	222.6
[M+Na-2H]-	565.09617	214.7
[M]+	544.12095	220.9
[M]-	544.12205	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.12878

217.7

[M+Na]+

567.11072

231.0

[M-H]-

543.11422

222.2

[M+NH4]+

562.15532

217.4

[M+K]+

583.08466

218.4

[M+H-H2O]+

527.11876

204.6

[M+HCOO]-

589.11970

218.6

[M+CH3COO]-

603.13535

222.6

[M+Na-2H]-

565.09617

214.7

[M]+

544.12095

220.9

[M]-

544.12205

220.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetamide, n-[4-[3-(2-aminoethoxy)-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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