CID 2060003

2-chloro-5-(trifluoromethyl)cinnamic acid

Structural Information

Molecular Formula
C10H6ClF3O2
SMILES
C1=CC(=C(C=C1C(F)(F)F)/C=C/C(=O)O)Cl
InChI
InChI=1S/C10H6ClF3O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+
InChIKey
BRSLZIOZUPZJMY-DAFODLJHSA-N
Compound name
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

250.00084 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00812 144.6
[M+Na]+ 272.99006 154.9
[M-H]- 248.99356 143.5
[M+NH4]+ 268.03466 162.4
[M+K]+ 288.96400 149.3
[M+H-H2O]+ 232.99810 138.1
[M+HCOO]- 294.99904 158.0
[M+CH3COO]- 309.01469 188.2
[M+Na-2H]- 270.97551 147.9
[M]+ 250.00029 142.6
[M]- 250.00139 142.6
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