CID 731762

2,6-dichlorocinnamic acid

Structural Information

Molecular Formula

C₉H₆Cl₂O₂

SMILES

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

InChI

InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+

InChIKey

OIPVGRCXMFBNAN-SNAWJCMRSA-N

Compound name

(E)-3-(2,6-dichlorophenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 139
Patents: 215.97449 Da
Monoisotopic Mass: 3.1
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]+	216.98177	139.9
[M+Na]+	238.96371	154.2
[M+NH4]+	234.00831	148.3
[M+K]+	254.93765	147.0
[M-H]-	214.96721	141.0
[M+Na-2H]-	236.94916	146.3
[M]+	215.97394	142.8
[M]-	215.97504	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe