CID 1274475

3-benzylpentanedioic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

C1=CC=C(C=C1)CC(CC(=O)O)CC(=O)O

InChI

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

InChIKey

QHKFYKDZHMELQR-UHFFFAOYSA-N

Compound name

3-benzylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
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]+	223.09648	149.7
[M+Na]+	245.07842	159.1
[M+NH4]+	240.12302	155.5
[M+K]+	261.05236	155.3
[M-H]-	221.08192	148.8
[M+Na-2H]-	243.06387	153.3
[M]+	222.08865	150.4
[M]-	222.08975	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe