CID 54385375

2,3-dichloro-3-phenylprop-2-enoic 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(8(11)9(12)13)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey
VCVUNRNRXFHPQB-UHFFFAOYSA-N
Compound name
2,3-dichloro-3-phenylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

215.97449 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.981766 138.7
[M+Na]+ 238.963708 146.8
[M-H]- 214.967214 140.5
[M+NH4]+ 234.008313 157.6
[M+K]+ 254.937648 141.7
[M+H-H2O]+ 198.971750 135.4
[M+HCOO]- 260.972691 150.3
[M+CH3COO]- 274.988341 181.5
[M+Na-2H]- 236.949156 141.9
[M]+ 215.97394142 139.6
[M]- 215.97503858 139.6
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