606961-13-1 (C22H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCOC)S(=O)(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H21ClN4O4S/c1-14-5-3-10-27-20(14)25-21-17(22(27)28)13-18(19(24)26(21)11-4-12-31-2)32(29,30)16-8-6-15(23)7-9-16/h3,5-10,13,24H,4,11-12H2,1-2H3

InChIKey

YTUZTSZCTUMHCH-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-6-imino-7-(3-methoxypropyl)-11-methyl-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]+	473.104476	211.4
[M+Na]+	495.086418	224.2
[M-H]-	471.089924	217.1
[M+NH4]+	490.131023	219.0
[M+K]+	511.060358	215.9
[M+H-H2O]+	455.094460	201.6
[M+HCOO]-	517.095401	220.6
[M+CH3COO]-	531.111051	235.9
[M+Na-2H]-	493.071866	216.8
[M]+	472.09665142	221.9
[M]-	472.09774858	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.104476

211.4

[M+Na]+

495.086418

224.2

[M-H]-

471.089924

217.1

[M+NH4]+

490.131023

219.0

[M+K]+

511.060358

215.9

[M+H-H2O]+

455.094460

201.6

[M+HCOO]-

517.095401

220.6

[M+CH3COO]-

531.111051

235.9

[M+Na-2H]-

493.071866

216.8

[M]+

472.09665142

221.9

[M]-

472.09774858

221.9

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

606961-13-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe