CID 14980951

2-(3-formylphenyl)acetic acid

Structural Information

Molecular Formula
C9H8O3
SMILES
C1=CC(=CC(=C1)C=O)CC(=O)O
InChI
InChI=1S/C9H8O3/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4,6H,5H2,(H,11,12)
InChIKey
IQAJOXWTCPIEQQ-UHFFFAOYSA-N
Compound name
2-(3-formylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

164.04735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 130.9
[M+Na]+ 187.036568 139.0
[M-H]- 163.040074 133.5
[M+NH4]+ 182.081173 150.8
[M+K]+ 203.010508 137.1
[M+H-H2O]+ 147.044610 125.6
[M+HCOO]- 209.045551 154.1
[M+CH3COO]- 223.061201 175.0
[M+Na-2H]- 185.022016 136.8
[M]+ 164.04680142 131.6
[M]- 164.04789858 131.6
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