CID 1988700

4-chloro-3-(trifluoromethyl)cinnamic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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

No literature data available for this compound.

Patent stripe

patents stripe