CID 138552

3-isopropylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

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

InChIKey

DLYVSJDCQZVKMD-UHFFFAOYSA-N

Compound name

3-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 610
Patents: 164.08372 Da
Monoisotopic Mass: 3.1
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]+	165.09100	134.7
[M+Na]+	187.07294	146.8
[M+NH4]+	182.11754	142.8
[M+K]+	203.04688	141.5
[M-H]-	163.07644	136.0
[M+Na-2H]-	185.05839	140.7
[M]+	164.08317	136.7
[M]-	164.08427	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe