CID 19825241

3-(4-formylphenyl)propanoic acid

Structural Information

Molecular Formula
C10H10O3
SMILES
C1=CC(=CC=C1CCC(=O)O)C=O
InChI
InChI=1S/C10H10O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,7H,5-6H2,(H,12,13)
InChIKey
NRCCSDVEUWXOMG-UHFFFAOYSA-N
Compound name
3-(4-formylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

178.06299 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.070266 135.6
[M+Na]+ 201.052208 143.3
[M-H]- 177.055714 138.0
[M+NH4]+ 196.096813 155.0
[M+K]+ 217.026148 141.1
[M+H-H2O]+ 161.060250 130.1
[M+HCOO]- 223.061191 158.4
[M+CH3COO]- 237.076841 178.0
[M+Na-2H]- 199.037656 140.9
[M]+ 178.06244142 136.7
[M]- 178.06353858 136.7
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