CID 91

3-(3-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C9H10O3
SMILES
C1=CC(=CC(=C1)O)CCC(=O)O
InChI
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
InChIKey
QVWAEZJXDYOKEH-UHFFFAOYSA-N
Compound name
3-(3-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

62
References

1279
Patents

166.06299 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.070266 133.1
[M+Na]+ 189.052208 140.5
[M-H]- 165.055714 134.3
[M+NH4]+ 184.096813 152.3
[M+K]+ 205.026148 138.3
[M+H-H2O]+ 149.060250 127.9
[M+HCOO]- 211.061191 154.5
[M+CH3COO]- 225.076841 173.3
[M+Na-2H]- 187.037656 138.4
[M]+ 166.06244142 132.6
[M]- 166.06353858 132.6
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