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 141.6
[M+Na]+ 255.98862 148.1
[M-H]- 231.99212 143.0
[M+NH4]+ 251.03322 157.1
[M+K]+ 271.96256 141.6
[M+H-H2O]+ 215.99666 140.7
[M+HCOO]- 277.99760 158.1
[M+CH3COO]- 292.01325 173.5
[M+Na-2H]- 253.97407 148.0
[M]+ 232.99885 140.8
[M]- 232.99995 140.8
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.