CID 101191

4812-14-0

Structural Information

Molecular Formula
C6H7NO4S
SMILES
C1=CC(=CN=C1)C(O)S(=O)(=O)O
InChI
InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-2-1-3-7-4-5/h1-4,6,8H,(H,9,10,11)
InChIKey
FPOVRMNPSROFGX-UHFFFAOYSA-N
Compound name
hydroxy(pyridin-3-yl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

189.00958 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.01686 135.2
[M+Na]+ 211.99880 143.4
[M-H]- 188.00230 135.3
[M+NH4]+ 207.04340 152.3
[M+K]+ 227.97274 140.9
[M+H-H2O]+ 172.00684 129.7
[M+HCOO]- 234.00778 149.9
[M+CH3COO]- 248.02343 171.3
[M+Na-2H]- 209.98425 140.4
[M]+ 189.00903 136.1
[M]- 189.01013 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe