CID 377788

Nsc659391

Structural Information

Molecular Formula
C21H18N6O4S2
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC3=NC(=CS3)C4=CC(=CC=C4)[N+](=O)[O-])C
InChI
InChI=1S/C21H18N6O4S2/c1-13-10-14(2)23-20(22-13)26-33(30,31)18-8-6-16(7-9-18)24-21-25-19(12-32-21)15-4-3-5-17(11-15)27(28)29/h3-12H,1-2H3,(H,24,25)(H,22,23,26)
InChIKey
JZORTXZNIMHWFA-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.0831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.09038 206.0
[M+Na]+ 505.07232 212.1
[M-H]- 481.07582 215.5
[M+NH4]+ 500.11692 209.9
[M+K]+ 521.04626 199.8
[M+H-H2O]+ 465.08036 200.0
[M+HCOO]- 527.08130 219.0
[M+CH3COO]- 541.09695 230.2
[M+Na-2H]- 503.05777 212.5
[M]+ 482.08255 205.9
[M]- 482.08365 205.9
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.