CID 42864

58880-42-5

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

CC(C)CC1=C(C=C(C=C1)CC(=O)O)Cl

InChI

InChI=1S/C12H15ClO2/c1-8(2)5-10-4-3-9(6-11(10)13)7-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,14,15)

InChIKey

BEDNWFVESJXIEG-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-(2-methylpropyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.07605 Da
Monoisotopic Mass: 3.6
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]+	227.083326	147.7
[M+Na]+	249.065268	155.9
[M-H]-	225.068774	150.2
[M+NH4]+	244.109873	166.5
[M+K]+	265.039208	151.8
[M+H-H2O]+	209.073310	143.3
[M+HCOO]-	271.074251	164.0
[M+CH3COO]-	285.089901	188.7
[M+Na-2H]-	247.050716	149.7
[M]+	226.07550142	150.7
[M]-	226.07659858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe