CID 77926

1,4-benzenedipropanoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

C1=CC(=CC=C1CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)

InChIKey

DFOCUWFSRVQSNI-UHFFFAOYSA-N

Compound name

3-[4-(2-carboxyethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 957
Patents: 222.0892 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.096476	148.7
[M+Na]+	245.078418	154.7
[M-H]-	221.081924	149.4
[M+NH4]+	240.123023	165.4
[M+K]+	261.052358	152.2
[M+H-H2O]+	205.086460	142.8
[M+HCOO]-	267.087401	168.5
[M+CH3COO]-	281.103051	184.5
[M+Na-2H]-	243.063866	151.1
[M]+	222.08865142	149.4
[M]-	222.08974858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe