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
2
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]+ 234.006676 141.6
[M+Na]+ 255.988618 148.1
[M-H]- 231.992124 143.0
[M+NH4]+ 251.033223 157.1
[M+K]+ 271.962558 141.6
[M+H-H2O]+ 215.996660 140.7
[M+HCOO]- 277.997601 158.1
[M+CH3COO]- 292.013251 173.5
[M+Na-2H]- 253.974066 148.0
[M]+ 232.99885142 140.8
[M]- 232.99994858 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.