CID 2429009

37908-90-0

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O₂

SMILES

CC1=C(C=C(C=C1CCl)C(=O)O)CCl

InChI

InChI=1S/C10H10Cl2O2/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3H,4-5H2,1H3,(H,13,14)

InChIKey

JTSSWUSQLDYRTB-UHFFFAOYSA-N

Compound name

3,5-bis(chloromethyl)-4-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 232.00578 Da
Monoisotopic Mass: 2.6
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]+	233.01306	144.7
[M+Na]+	254.99500	159.1
[M+NH4]+	250.03960	153.2
[M+K]+	270.96894	151.9
[M-H]-	230.99850	146.1
[M+Na-2H]-	252.98045	150.7
[M]+	232.00523	147.8
[M]-	232.00633	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe