CID 29981063

Homovanillic acid sulfate

Structural Information

Molecular Formula
C9H10O7S
SMILES
COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
InChIKey
IACOAKYXFIWAQN-UHFFFAOYSA-N
Compound name
2-(3-methoxy-4-sulfooxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

56
Patents

262.0147 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02198 150.4
[M+Na]+ 285.00392 158.3
[M-H]- 261.00742 151.8
[M+NH4]+ 280.04852 165.9
[M+K]+ 300.97786 156.6
[M+H-H2O]+ 245.01196 144.8
[M+HCOO]- 307.01290 166.0
[M+CH3COO]- 321.02855 186.0
[M+Na-2H]- 282.98937 153.6
[M]+ 262.01415 156.2
[M]- 262.01525 156.2
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