CID 11253738

616235-22-4

Structural Information

Molecular Formula
C10H6ClF3O2
SMILES
C1=CC(=CC=C1/C(=C\C(=O)O)/C(F)(F)F)Cl
InChI
InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(5-9(15)16)10(12,13)14/h1-5H,(H,15,16)/b8-5+
InChIKey
JHJWVWGLEWGSKZ-VMPITWQZSA-N
Compound name
(E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

250.00084 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00812 144.6
[M+Na]+ 272.99006 153.7
[M-H]- 248.99356 143.2
[M+NH4]+ 268.03466 162.0
[M+K]+ 288.96400 148.5
[M+H-H2O]+ 232.99810 138.0
[M+HCOO]- 294.99904 157.1
[M+CH3COO]- 309.01469 187.8
[M+Na-2H]- 270.97551 147.4
[M]+ 250.00029 141.6
[M]- 250.00139 141.6
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