CID 95464

Dtxsid401276133

Structural Information

Molecular Formula
C6H7NO4S
SMILES
C1=CN=CC=C1C(O)S(=O)(=O)O
InChI
InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H,9,10,11)
InChIKey
LQGYKYJLWSWUAR-UHFFFAOYSA-N
Compound name
hydroxy(pyridin-4-yl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

No literature data available for this compound.

Patent stripe

patents stripe