PubChemLite - 606960-72-9 (C22H22N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C22H22N4O3S/c1-3-4-12-25-19(23)18(30(28,29)16-10-6-5-7-11-16)14-17-21(25)24-20-15(2)9-8-13-26(20)22(17)27/h5-11,13-14,23H,3-4,12H2,1-2H3

InChIKey

CQZYGCWNCLZQDL-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-7-butyl-6-imino-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]+	423.14855	200.3
[M+Na]+	445.13049	217.3
[M+NH4]+	440.17509	206.3
[M+K]+	461.10443	206.9
[M-H]-	421.13399	204.0
[M+Na-2H]-	443.11594	208.1
[M]+	422.14072	204.4
[M]-	422.14182	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.14855

200.3

[M+Na]+

445.13049

217.3

[M+NH4]+

440.17509

206.3

[M+K]+

461.10443

206.9

[M-H]-

421.13399

204.0

[M+Na-2H]-

443.11594

208.1

[M]+

422.14072

204.4

[M]-

422.14182

204.4

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

606960-72-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe