CID 19570

5-isopropyl-2-methylbenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC1=C(C=C(C=C1)C(C)C)C(=O)O

InChI

InChI=1S/C11H14O2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3,(H,12,13)

InChIKey

QCTZFEMYDOAQLE-UHFFFAOYSA-N

Compound name

2-methyl-5-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 178.09938 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]+	179.10666	138.8
[M+Na]+	201.08860	151.0
[M+NH4]+	196.13320	146.7
[M+K]+	217.06254	145.8
[M-H]-	177.09210	140.1
[M+Na-2H]-	199.07405	144.3
[M]+	178.09883	140.8
[M]-	178.09993	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe