CID 5709614

4,4,4-trifluorocrotonic acid

Structural Information

Molecular Formula
C4H3F3O2
SMILES
C(=C/C(F)(F)F)\C(=O)O
InChI
InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+
InChIKey
QZBAYURFHCTXOJ-OWOJBTEDSA-N
Compound name
(E)-4,4,4-trifluorobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

468
Patents

140.00851 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.01579 131.3
[M+Na]+ 162.99773 138.0
[M+NH4]+ 158.04233 135.7
[M+K]+ 178.97167 134.7
[M-H]- 139.00123 124.7
[M+Na-2H]- 160.98318 132.1
[M]+ 140.00796 129.8
[M]- 140.00906 129.8
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

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