CID 54242156

3-chloro-4-(propan-2-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6H,1-2H3,(H,12,13)

InChIKey

QQTIONOTZKDOIE-UHFFFAOYSA-N

Compound name

3-chloro-4-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 198.04475 Da
Monoisotopic Mass: 3.2
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]+	199.05203	139.4
[M+Na]+	221.03397	152.7
[M+NH4]+	216.07857	147.8
[M+K]+	237.00791	146.8
[M-H]-	197.03747	140.8
[M+Na-2H]-	219.01942	145.4
[M]+	198.04420	141.9
[M]-	198.04530	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe