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

142
Patents

215.97449 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe