PubChemLite - Schembl9612028 (C25H25Cl2N5O3S)

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)OCCO

InChI

InChI=1S/C25H25Cl2N5O3S/c1-25(2,35-12-11-33)10-9-16-3-7-21(19(26)13-16)28-23(34)15-36-24-29-30-31-32(24)22-8-6-18(14-20(22)27)17-4-5-17/h3,6-8,13-14,17,33H,4-5,11-12,15H2,1-2H3,(H,28,34)

InChIKey

BATIBELJRSPOGO-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-(2-hydroxyethoxy)-3-methylbut-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]+	546.11278	216.0
[M+Na]+	568.09472	229.5
[M-H]-	544.09822	220.0
[M+NH4]+	563.13932	215.6
[M+K]+	584.06866	217.1
[M+H-H2O]+	528.10276	203.2
[M+HCOO]-	590.10370	215.6
[M+CH3COO]-	604.11935	221.0
[M+Na-2H]-	566.08017	213.0
[M]+	545.10495	220.2
[M]-	545.10605	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.11278

216.0

[M+Na]+

568.09472

229.5

[M-H]-

544.09822

220.0

[M+NH4]+

563.13932

215.6

[M+K]+

584.06866

217.1

[M+H-H2O]+

528.10276

203.2

[M+HCOO]-

590.10370

215.6

[M+CH3COO]-

604.11935

221.0

[M+Na-2H]-

566.08017

213.0

[M]+

545.10495

220.2

[M]-

545.10605

220.2

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

Schembl9612028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe