CID 16197

2012-74-0

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

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

InChI

InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)

InChIKey

VTJMSIIXXKNIDJ-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 1488
Patents: 212.06041 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]+	213.06769	144.4
[M+Na]+	235.04963	156.7
[M+NH4]+	230.09423	152.5
[M+K]+	251.02357	151.2
[M-H]-	211.05313	145.4
[M+Na-2H]-	233.03508	149.9
[M]+	212.05986	146.6
[M]-	212.06096	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe