CID 59509459

4-(cyclopropylmethyl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1CC1CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C11H12O2/c12-11(13)10-5-3-9(4-6-10)7-8-1-2-8/h3-6,8H,1-2,7H2,(H,12,13)

InChIKey

PRQDVTYKDOKDPZ-UHFFFAOYSA-N

Compound name

4-(cyclopropylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 176.08372 Da
Monoisotopic Mass: 3.5
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]+	177.09100	139.3
[M+Na]+	199.07294	153.0
[M+NH4]+	194.11754	148.4
[M+K]+	215.04688	148.3
[M-H]-	175.07644	149.0
[M+Na-2H]-	197.05839	148.9
[M]+	176.08317	145.0
[M]-	176.08427	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe