CID 18948784

3-nitro-4-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C7H6N2O6S
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])S(=O)(=O)N
InChI
InChI=1S/C7H6N2O6S/c8-16(14,15)6-2-1-4(7(10)11)3-5(6)9(12)13/h1-3H,(H,10,11)(H2,8,14,15)
InChIKey
CVNYDIJDUSXBSC-UHFFFAOYSA-N
Compound name
3-nitro-4-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

245.99466 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00194 143.5
[M+Na]+ 268.98388 150.4
[M-H]- 244.98738 145.9
[M+NH4]+ 264.02848 158.6
[M+K]+ 284.95782 143.7
[M+H-H2O]+ 228.99192 142.1
[M+HCOO]- 290.99286 161.8
[M+CH3COO]- 305.00851 180.7
[M+Na-2H]- 266.96933 149.4
[M]+ 245.99411 142.2
[M]- 245.99521 142.2
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

patents stripe