CID 78190

Benzenemethanesulfonic acid, alpha,2-dihydroxy-, sodium salt (1:1)

Structural Information

Molecular Formula
C7H8O5S
SMILES
C1=CC=C(C=C1)C(O)(O)S(=O)(=O)O
InChI
InChI=1S/C7H8O5S/c8-7(9,13(10,11)12)6-4-2-1-3-5-6/h1-5,8-9H,(H,10,11,12)
InChIKey
FUVPHQDHOVMRRW-UHFFFAOYSA-N
Compound name
dihydroxy(phenyl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.00925 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01653 139.5
[M+Na]+ 226.99847 147.1
[M-H]- 203.00197 139.4
[M+NH4]+ 222.04307 156.5
[M+K]+ 242.97241 144.1
[M+H-H2O]+ 187.00651 135.0
[M+HCOO]- 249.00745 153.2
[M+CH3COO]- 263.02310 171.0
[M+Na-2H]- 224.98392 146.0
[M]+ 204.00870 139.9
[M]- 204.00980 139.9
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