606952-71-0 (C24H20N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC(=CN4C3=O)C)N(C2=N)CC5=CC=CO5

InChI

InChI=1S/C24H20N4O4S/c1-15-5-8-18(9-6-15)33(30,31)20-12-19-23(28(22(20)25)14-17-4-3-11-32-17)26-21-10-7-16(2)13-27(21)24(19)29/h3-13,25H,14H2,1-2H3

InChIKey

ZIIWXODEMBPKOX-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-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]+	461.127776	213.1
[M+Na]+	483.109718	226.3
[M-H]-	459.113224	223.5
[M+NH4]+	478.154323	220.5
[M+K]+	499.083658	219.6
[M+H-H2O]+	443.117760	203.3
[M+HCOO]-	505.118701	227.8
[M+CH3COO]-	519.134351	222.9
[M+Na-2H]-	481.095166	217.1
[M]+	460.11995142	221.1
[M]-	460.12104858	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.127776

213.1

[M+Na]+

483.109718

226.3

[M-H]-

459.113224

223.5

[M+NH4]+

478.154323

220.5

[M+K]+

499.083658

219.6

[M+H-H2O]+

443.117760

203.3

[M+HCOO]-

505.118701

227.8

[M+CH3COO]-

519.134351

222.9

[M+Na-2H]-

481.095166

217.1

[M]+

460.11995142

221.1

[M]-

460.12104858

221.1

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

606952-71-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe