CID 54381700

2,3,4,4,4-pentafluoro-2-butenoic acid

Structural Information

Molecular Formula
C4HF5O2
SMILES
C(=C(C(F)(F)F)F)(C(=O)O)F
InChI
InChI=1S/C4HF5O2/c5-1(3(10)11)2(6)4(7,8)9/h(H,10,11)
InChIKey
VAJGLWNYOMVAOX-UHFFFAOYSA-N
Compound name
2,3,4,4,4-pentafluorobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

318
Patents

175.98967 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.996946 125.0
[M+Na]+ 198.978888 133.3
[M-H]- 174.982394 117.9
[M+NH4]+ 194.023493 144.1
[M+K]+ 214.952828 132.1
[M+H-H2O]+ 158.986930 117.2
[M+HCOO]- 220.987871 139.1
[M+CH3COO]- 235.003521 176.2
[M+Na-2H]- 196.964336 126.8
[M]+ 175.98912142 116.1
[M]- 175.99021858 116.1
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