CID 81009281

1527669-57-3

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

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

InChI

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

InChIKey

KAVNSHUXJODQBB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 212.06041 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]+	213.06769	143.4
[M+Na]+	235.04963	150.8
[M-H]-	211.05313	145.8
[M+NH4]+	230.09423	162.4
[M+K]+	251.02357	147.4
[M+H-H2O]+	195.05767	139.1
[M+HCOO]-	257.05861	159.1
[M+CH3COO]-	271.07426	185.5
[M+Na-2H]-	233.03508	145.4
[M]+	212.05986	145.0
[M]-	212.06096	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe