CID 407025

4-nitro-2-sulfobenzoic acid

Structural Information

Molecular Formula
C7H5NO7S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C7H5NO7S/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15/h1-3H,(H,9,10)(H,13,14,15)
InChIKey
LCOPFDUKOIUDFD-UHFFFAOYSA-N
Compound name
4-nitro-2-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

246.97867 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.98595 143.0
[M+Na]+ 269.96789 150.2
[M-H]- 245.97139 144.6
[M+NH4]+ 265.01249 157.9
[M+K]+ 285.94183 143.7
[M+H-H2O]+ 229.97593 142.0
[M+HCOO]- 291.97687 159.7
[M+CH3COO]- 305.99252 176.0
[M+Na-2H]- 267.95334 149.2
[M]+ 246.97812 143.1
[M]- 246.97922 143.1
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