CID 688027

3,4-dichlorocinnamic acid

Structural Information

Molecular Formula

C₉H₆Cl₂O₂

SMILES

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

InChI

InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

InChIKey

RRLUFPHCTSFKNR-DUXPYHPUSA-N

Compound name

(E)-3-(3,4-dichlorophenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 556
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	138.5
[M+Na]+	238.96371	148.9
[M-H]-	214.96721	140.7
[M+NH4]+	234.00831	158.1
[M+K]+	254.93765	142.9
[M+H-H2O]+	198.97175	135.4
[M+HCOO]-	260.97269	151.9
[M+CH3COO]-	274.98834	182.1
[M+Na-2H]-	236.94916	142.6
[M]+	215.97394	141.2
[M]-	215.97504	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe