CID 282065

3-cyclopropylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1CC1C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C10H10O2/c11-10(12)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2,(H,11,12)

InChIKey

RQRAQQYDNSRVRK-UHFFFAOYSA-N

Compound name

3-cyclopropylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 162.06808 Da
Monoisotopic Mass: 2.9
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]+	163.07536	130.1
[M+Na]+	185.05730	139.6
[M-H]-	161.06080	136.8
[M+NH4]+	180.10190	145.5
[M+K]+	201.03124	136.5
[M+H-H2O]+	145.06534	124.2
[M+HCOO]-	207.06628	153.2
[M+CH3COO]-	221.08193	178.9
[M+Na-2H]-	183.04275	136.2
[M]+	162.06753	131.7
[M]-	162.06863	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe