CID 152463

22681-72-7

Structural Information

Molecular Formula
C9H10O5
SMILES
CC(C1=CC(=C(C=C1)O)O)(C(=O)O)O
InChI
InChI=1S/C9H10O5/c1-9(14,8(12)13)5-2-3-6(10)7(11)4-5/h2-4,10-11,14H,1H3,(H,12,13)
InChIKey
NDGMYGNFKSMYBB-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

210
Patents

198.05283 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.060106 139.2
[M+Na]+ 221.042048 146.8
[M-H]- 197.045554 138.2
[M+NH4]+ 216.086653 155.9
[M+K]+ 237.015988 144.5
[M+H-H2O]+ 181.050090 134.8
[M+HCOO]- 243.051031 156.4
[M+CH3COO]- 257.066681 174.5
[M+Na-2H]- 219.027496 143.7
[M]+ 198.05228142 137.8
[M]- 198.05337858 137.8
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