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	203.2
[M+Na]+	445.13049	215.1
[M-H]-	421.13399	208.6
[M+NH4]+	440.17509	211.7
[M+K]+	461.10443	206.7
[M+H-H2O]+	405.13853	192.8
[M+HCOO]-	467.13947	216.9
[M+CH3COO]-	481.15512	212.3
[M+Na-2H]-	443.11594	209.2
[M]+	422.14072	209.7
[M]-	422.14182	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.14855

203.2

[M+Na]+

445.13049

215.1

[M-H]-

421.13399

208.6

[M+NH4]+

440.17509

211.7

[M+K]+

461.10443

206.7

[M+H-H2O]+

405.13853

192.8

[M+HCOO]-

467.13947

216.9

[M+CH3COO]-

481.15512

212.3

[M+Na-2H]-

443.11594

209.2

[M]+

422.14072

209.7

[M]-

422.14182

209.7

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

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