PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(2-hydroxy-1,1-dimethyl-ethoxy)phenyl]acetamide (C22H23Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(CO)OC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl

InChI

InChI=1S/C22H23Cl2N5O3S/c1-22(2,12-30)32-15-6-7-18(16(23)10-15)25-20(31)11-33-21-26-27-28-29(21)19-8-5-14(9-17(19)24)13-3-4-13/h5-10,13,30H,3-4,11-12H2,1-2H3,(H,25,31)

InChIKey

BLBUCROAPAXICM-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]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]+	508.09715	209.4
[M+Na]+	530.07909	218.1
[M-H]-	506.08259	215.5
[M+NH4]+	525.12369	209.3
[M+K]+	546.05303	209.4
[M+H-H2O]+	490.08713	200.5
[M+HCOO]-	552.08807	212.4
[M+CH3COO]-	566.10372	236.6
[M+Na-2H]-	528.06454	207.2
[M]+	507.08932	218.6
[M]-	507.09042	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.09715

209.4

[M+Na]+

530.07909

218.1

[M-H]-

506.08259

215.5

[M+NH4]+

525.12369

209.3

[M+K]+

546.05303

209.4

[M+H-H2O]+

490.08713

200.5

[M+HCOO]-

552.08807

212.4

[M+CH3COO]-

566.10372

236.6

[M+Na-2H]-

528.06454

207.2

[M]+

507.08932

218.6

[M]-

507.09042

218.6

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(2-hydroxy-1,1-dimethyl-ethoxy)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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