PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-hydroxy-3,3-dimethyl-but-1-ynyl)phenyl]acetamide (C25H27Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)CO)Cl)Cl

InChI

InChI=1S/C25H27Cl2N5O2S/c1-24(2,3)17-7-9-21(19(27)13-17)32-23(29-30-31-32)35-14-22(34)28-20-8-6-16(12-18(20)26)10-11-25(4,5)15-33/h6-9,12-13,33H,14-15H2,1-5H3,(H,28,34)

InChIKey

DNYNKRVXOCCQJP-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-hydroxy-3,3-dimethylbut-1-ynyl)phenyl]acetamide

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]+	532.13358	231.5
[M+Na]+	554.11552	240.4
[M-H]-	530.11902	231.9
[M+NH4]+	549.16012	233.9
[M+K]+	570.08946	231.7
[M+H-H2O]+	514.12356	215.6
[M+HCOO]-	576.12450	226.1
[M+CH3COO]-	590.14015	242.3
[M+Na-2H]-	552.10097	226.3
[M]+	531.12575	231.4
[M]-	531.12685	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.13358

231.5

[M+Na]+

554.11552

240.4

[M-H]-

530.11902

231.9

[M+NH4]+

549.16012

233.9

[M+K]+

570.08946

231.7

[M+H-H2O]+

514.12356

215.6

[M+HCOO]-

576.12450

226.1

[M+CH3COO]-

590.14015

242.3

[M+Na-2H]-

552.10097

226.3

[M]+

531.12575

231.4

[M]-

531.12685

231.4

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-hydroxy-3,3-dimethyl-but-1-ynyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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