CID 11344187

2-(4-formylphenyl)acetic acid

Structural Information

Molecular Formula
C9H8O3
SMILES
C1=CC(=CC=C1CC(=O)O)C=O
InChI
InChI=1S/C9H8O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,6H,5H2,(H,11,12)
InChIKey
AGPZPJHWVWZCMG-UHFFFAOYSA-N
Compound name
2-(4-formylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

448
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

literature stripe

Patent stripe

patents stripe