CID 5708392

942319-19-9

Structural Information

Molecular Formula
C9H5ClF2O2
SMILES
C1=CC(=C(C(=C1F)/C=C/C(=O)O)F)Cl
InChI
InChI=1S/C9H5ClF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKey
ZNEJUDVVYPYXMB-DAFODLJHSA-N
Compound name
(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

217.99461 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.00189 136.6
[M+Na]+ 240.98383 147.7
[M-H]- 216.98733 137.1
[M+NH4]+ 236.02843 155.9
[M+K]+ 256.95777 142.4
[M+H-H2O]+ 200.99187 131.0
[M+HCOO]- 262.99281 153.0
[M+CH3COO]- 277.00846 183.9
[M+Na-2H]- 238.96928 139.7
[M]+ 217.99406 136.4
[M]- 217.99516 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe