CID 192095

76833-34-6

Structural Information

Molecular Formula
C9H10O4
SMILES
C1=CC(=CC=C1C(CC(=O)O)O)O
InChI
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
InChIKey
AKWHTKRUNUYXDS-UHFFFAOYSA-N
Compound name
3-hydroxy-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

99
Patents

182.0579 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 136.8
[M+Na]+ 205.047118 143.4
[M-H]- 181.050624 136.6
[M+NH4]+ 200.091723 154.5
[M+K]+ 221.021058 141.4
[M+H-H2O]+ 165.055160 131.7
[M+HCOO]- 227.056101 155.9
[M+CH3COO]- 241.071751 173.9
[M+Na-2H]- 203.032566 140.3
[M]+ 182.05735142 135.2
[M]- 182.05844858 135.2
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