PubChemLite - 577987-20-3 (C24H18ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)S(=O)(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H18ClN5O3S/c1-15-4-3-11-29-22(15)28-23-19(24(29)31)12-20(34(32,33)18-8-6-17(25)7-9-18)21(26)30(23)14-16-5-2-10-27-13-16/h2-13,26H,14H2,1H3

InChIKey

MMAPOHBXLGWXFE-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-6-imino-11-methyl-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	492.08916	217.8
[M+Na]+	514.07110	231.2
[M-H]-	490.07460	225.2
[M+NH4]+	509.11570	222.6
[M+K]+	530.04504	221.2
[M+H-H2O]+	474.07914	206.1
[M+HCOO]-	536.08008	225.9
[M+CH3COO]-	550.09573	225.8
[M+Na-2H]-	512.05655	224.3
[M]+	491.08133	225.2
[M]-	491.08243	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.08916

217.8

[M+Na]+

514.07110

231.2

[M-H]-

490.07460

225.2

[M+NH4]+

509.11570

222.6

[M+K]+

530.04504

221.2

[M+H-H2O]+

474.07914

206.1

[M+HCOO]-

536.08008

225.9

[M+CH3COO]-

550.09573

225.8

[M+Na-2H]-

512.05655

224.3

[M]+

491.08133

225.2

[M]-

491.08243

225.2

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

577987-20-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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