CID 67138

3-nitrobenzenesulfonamide

Structural Information

Molecular Formula
C6H6N2O4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
InChIKey
TXTQURPQLVHJRE-UHFFFAOYSA-N
Compound name
3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

1293
Patents

202.00482 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01210 135.0
[M+Na]+ 224.99404 142.8
[M-H]- 200.99754 138.8
[M+NH4]+ 220.03864 152.9
[M+K]+ 240.96798 136.1
[M+H-H2O]+ 185.00208 133.7
[M+HCOO]- 247.00302 155.8
[M+CH3COO]- 261.01867 174.8
[M+Na-2H]- 222.97949 142.7
[M]+ 202.00427 133.6
[M]- 202.00537 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe