CID 110321

68444-12-2

Structural Information

Molecular Formula
C7H7NO6S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(O)S(=O)(=O)O
InChI
InChI=1S/C7H7NO6S/c9-7(15(12,13)14)5-2-1-3-6(4-5)8(10)11/h1-4,7,9H,(H,12,13,14)
InChIKey
KFCUFWYYLITCQC-UHFFFAOYSA-N
Compound name
hydroxy-(3-nitrophenyl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.9994 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.00668 141.1
[M+Na]+ 255.98862 150.9
[M+NH4]+ 251.03322 146.6
[M+K]+ 271.96256 149.8
[M-H]- 231.99212 140.6
[M+Na-2H]- 253.97407 144.6
[M]+ 232.99885 142.3
[M]- 232.99995 142.3
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.