CID 117143

5-amino-2-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C6H6N2O5S
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O5S/c7-4-1-2-5(8(9)10)6(3-4)14(11,12)13/h1-3H,7H2,(H,11,12,13)
InChIKey
YQCKQDZVUQEQFT-UHFFFAOYSA-N
Compound name
5-amino-2-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

217.99974 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.00702 137.3
[M+Na]+ 240.98896 145.1
[M-H]- 216.99246 139.9
[M+NH4]+ 236.03356 153.9
[M+K]+ 256.96290 138.1
[M+H-H2O]+ 200.99700 136.2
[M+HCOO]- 262.99794 156.7
[M+CH3COO]- 277.01359 175.6
[M+Na-2H]- 238.97441 144.3
[M]+ 217.99919 135.7
[M]- 218.00029 135.7
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