CID 391421

Nsc690593

Structural Information

Molecular Formula
C21H17N3O6S3
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C21H17N3O6S3/c1-14(25)23-33(29,30)16-12-10-15(11-13-16)22-21(26)17-6-2-4-8-19(17)31-32-20-9-5-3-7-18(20)24(27)28/h2-13H,1H3,(H,22,26)(H,23,25)
InChIKey
VDFWPTASBRAUHG-UHFFFAOYSA-N
Compound name
N-[4-(acetylsulfamoyl)phenyl]-2-[(2-nitrophenyl)disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.02795 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.03523 209.4
[M+Na]+ 526.01717 210.4
[M-H]- 502.02067 215.4
[M+NH4]+ 521.06177 213.0
[M+K]+ 541.99111 197.9
[M+H-H2O]+ 486.02521 203.2
[M+HCOO]- 548.02615 216.0
[M+CH3COO]- 562.04180 230.7
[M+Na-2H]- 524.00262 215.5
[M]+ 503.02740 207.3
[M]- 503.02850 207.3
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.