PubChemLite - 606957-68-0 (C21H20N4O3S)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C21H20N4O3S/c1-3-11-24-18(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(24)23-19-14(2)8-7-12-25(19)21(16)26/h4-10,12-13,22H,3,11H2,1-2H3

InChIKey

ROYMDZAZNICIIX-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-11-methyl-7-propyl-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]+	409.13288	199.0
[M+Na]+	431.11482	211.4
[M-H]-	407.11832	204.6
[M+NH4]+	426.15942	208.1
[M+K]+	447.08876	203.1
[M+H-H2O]+	391.12286	188.8
[M+HCOO]-	453.12380	213.0
[M+CH3COO]-	467.13945	208.5
[M+Na-2H]-	429.10027	205.5
[M]+	408.12505	205.2
[M]-	408.12615	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.13288

199.0

[M+Na]+

431.11482

211.4

[M-H]-

407.11832

204.6

[M+NH4]+

426.15942

208.1

[M+K]+

447.08876

203.1

[M+H-H2O]+

391.12286

188.8

[M+HCOO]-

453.12380

213.0

[M+CH3COO]-

467.13945

208.5

[M+Na-2H]-

429.10027

205.5

[M]+

408.12505

205.2

[M]-

408.12615

205.2

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

606957-68-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe