CID 169391

32014-19-0

Structural Information

Molecular Formula
C9H12O6S
SMILES
C1=CC(=CC=C1OCC(CO)O)S(=O)(=O)O
InChI
InChI=1S/C9H12O6S/c10-5-7(11)6-15-8-1-3-9(4-2-8)16(12,13)14/h1-4,7,10-11H,5-6H2,(H,12,13,14)
InChIKey
XZGQUFKFBVQVII-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

248.03546 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04274 149.8
[M+Na]+ 271.02468 156.5
[M-H]- 247.02818 149.5
[M+NH4]+ 266.06928 165.1
[M+K]+ 286.99862 153.7
[M+H-H2O]+ 231.03272 144.4
[M+HCOO]- 293.03366 163.6
[M+CH3COO]- 307.04931 181.0
[M+Na-2H]- 269.01013 152.9
[M]+ 248.03491 152.7
[M]- 248.03601 152.7
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