PubChemLite - 578750-41-1 (C22H20N4O4S)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C22H20N4O4S/c23-20-18(31(28,29)16-8-2-1-3-9-16)13-17-21(26(20)14-15-7-6-12-30-15)24-19-10-4-5-11-25(19)22(17)27/h1-5,8-11,13,15,23H,6-7,12,14H2

InChIKey

YOBPVVQQTXGMLH-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-7-(oxolan-2-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]+	437.12778	202.0
[M+Na]+	459.10972	212.7
[M-H]-	435.11322	211.2
[M+NH4]+	454.15432	209.8
[M+K]+	475.08366	206.6
[M+H-H2O]+	419.11776	192.4
[M+HCOO]-	481.11870	214.9
[M+CH3COO]-	495.13435	211.3
[M+Na-2H]-	457.09517	206.9
[M]+	436.11995	206.0
[M]-	436.12105	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12778

202.0

[M+Na]+

459.10972

212.7

[M-H]-

435.11322

211.2

[M+NH4]+

454.15432

209.8

[M+K]+

475.08366

206.6

[M+H-H2O]+

419.11776

192.4

[M+HCOO]-

481.11870

214.9

[M+CH3COO]-

495.13435

211.3

[M+Na-2H]-

457.09517

206.9

[M]+

436.11995

206.0

[M]-

436.12105

206.0

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

578750-41-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe