CID 6257297

2-chloro-4-fluorocinnamic acid

Structural Information

Molecular Formula
C9H6ClFO2
SMILES
C1=CC(=C(C=C1F)Cl)/C=C/C(=O)O
InChI
InChI=1S/C9H6ClFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
RJCWBTRMWGOREZ-DUXPYHPUSA-N
Compound name
(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

200.00403 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01131 135.1
[M+Na]+ 222.99325 145.3
[M-H]- 198.99675 136.7
[M+NH4]+ 218.03785 155.0
[M+K]+ 238.96719 140.3
[M+H-H2O]+ 183.00129 130.3
[M+HCOO]- 245.00223 152.6
[M+CH3COO]- 259.01788 180.0
[M+Na-2H]- 220.97870 139.4
[M]+ 200.00348 135.7
[M]- 200.00458 135.7
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