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

150
Patents

164.04735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 130.9
[M+Na]+ 187.03657 139.0
[M-H]- 163.04007 133.5
[M+NH4]+ 182.08117 150.8
[M+K]+ 203.01051 137.1
[M+H-H2O]+ 147.04461 125.6
[M+HCOO]- 209.04555 154.1
[M+CH3COO]- 223.06120 175.0
[M+Na-2H]- 185.02202 136.8
[M]+ 164.04680 131.6
[M]- 164.04790 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