CID 14224245

2-propylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCCC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H12O2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12)

InChIKey

GADSJKKDLMALGL-UHFFFAOYSA-N

Compound name

2-propylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4313
Patents: 164.08372 Da
Monoisotopic Mass: 3.4
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]+	165.090996	133.9
[M+Na]+	187.072938	141.4
[M-H]-	163.076444	136.4
[M+NH4]+	182.117543	154.0
[M+K]+	203.046878	139.3
[M+H-H2O]+	147.080980	128.6
[M+HCOO]-	209.081921	156.3
[M+CH3COO]-	223.097571	176.8
[M+Na-2H]-	185.058386	139.2
[M]+	164.08317142	134.2
[M]-	164.08426858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe