PubChemLite - Schembl860961 (C25H25Cl2N5O2S)

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#CC4(CCC4)O)Cl)Cl

InChI

InChI=1S/C25H25Cl2N5O2S/c1-24(2,3)17-6-8-21(19(27)14-17)32-23(29-30-31-32)35-15-22(33)28-20-7-5-16(13-18(20)26)9-12-25(34)10-4-11-25/h5-8,13-14,34H,4,10-11,15H2,1-3H3,(H,28,33)

InChIKey

FUZSEGSSUOIGRM-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[2-(1-hydroxycyclobutyl)ethynyl]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]+	530.11788	216.5
[M+Na]+	552.09982	224.3
[M-H]-	528.10332	218.3
[M+NH4]+	547.14442	215.0
[M+K]+	568.07376	218.8
[M+H-H2O]+	512.10786	195.8
[M+HCOO]-	574.10880	211.7
[M+CH3COO]-	588.12445	219.8
[M+Na-2H]-	550.08527	211.9
[M]+	529.11005	222.3
[M]-	529.11115	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.11788

216.5

[M+Na]+

552.09982

224.3

[M-H]-

528.10332

218.3

[M+NH4]+

547.14442

215.0

[M+K]+

568.07376

218.8

[M+H-H2O]+

512.10786

195.8

[M+HCOO]-

574.10880

211.7

[M+CH3COO]-

588.12445

219.8

[M+Na-2H]-

550.08527

211.9

[M]+

529.11005

222.3

[M]-

529.11115

222.3

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

Schembl860961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe