CID 369837

Nsc642034

Structural Information

Molecular Formula
C21H16N4O4S
SMILES
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC3=CC(=O)C(=O)C4=CC=CC=C43
InChI
InChI=1S/C21H16N4O4S/c1-13-10-11-22-21(23-13)25-30(28,29)15-8-6-14(7-9-15)24-18-12-19(26)20(27)17-5-3-2-4-16(17)18/h2-12,24H,1H3,(H,22,23,25)
InChIKey
BVNJUTIYJPUMGH-UHFFFAOYSA-N
Compound name
4-[(3,4-dioxonaphthalen-1-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.08923 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09651 197.3
[M+Na]+ 443.07845 205.8
[M-H]- 419.08195 205.4
[M+NH4]+ 438.12305 204.9
[M+K]+ 459.05239 198.9
[M+H-H2O]+ 403.08649 186.6
[M+HCOO]- 465.08743 212.8
[M+CH3COO]- 479.10308 206.0
[M+Na-2H]- 441.06390 203.5
[M]+ 420.08868 199.3
[M]- 420.08978 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.