PubChemLite - Chembl422371 (C22H18ClN5O2S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CSC3=NC4=CC=CC=C4O3)C(=O)NC5=C1N=C(C=C5C)Cl

InChI

InChI=1S/C22H18ClN5O2S/c1-3-28-19-14(21(29)27-18-12(2)8-17(23)26-20(18)28)9-13(10-24-19)11-31-22-25-15-6-4-5-7-16(15)30-22/h4-10H,3,11H2,1-2H3,(H,27,29)

InChIKey

IEZOLPNZJAVUST-UHFFFAOYSA-N

Compound name

13-(1,3-benzoxazol-2-ylsulfanylmethyl)-5-chloro-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	452.09426	208.3
[M+Na]+	474.07620	222.3
[M-H]-	450.07970	213.2
[M+NH4]+	469.12080	215.6
[M+K]+	490.05014	218.1
[M+H-H2O]+	434.08424	197.6
[M+HCOO]-	496.08518	212.6
[M+CH3COO]-	510.10083	216.5
[M+Na-2H]-	472.06165	208.9
[M]+	451.08643	214.0
[M]-	451.08753	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09426

208.3

[M+Na]+

474.07620

222.3

[M-H]-

450.07970

213.2

[M+NH4]+

469.12080

215.6

[M+K]+

490.05014

218.1

[M+H-H2O]+

434.08424

197.6

[M+HCOO]-

496.08518

212.6

[M+CH3COO]-

510.10083

216.5

[M+Na-2H]-

472.06165

208.9

[M]+

451.08643

214.0

[M]-

451.08753

214.0

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

Chembl422371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe