CID 5709642

(3e)-1,1,1-trifluoro-4-methoxypent-3-en-2-one

Structural Information

Molecular Formula
C6H7F3O2
SMILES
C/C(=C\C(=O)C(F)(F)F)/OC
InChI
InChI=1S/C6H7F3O2/c1-4(11-2)3-5(10)6(7,8)9/h3H,1-2H3/b4-3+
InChIKey
XJNIYNVIHHABIV-ONEGZZNKSA-N
Compound name
(E)-1,1,1-trifluoro-4-methoxypent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

168.03981 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04709 129.0
[M+Na]+ 191.02903 137.1
[M-H]- 167.03253 125.7
[M+NH4]+ 186.07363 149.5
[M+K]+ 207.00297 136.7
[M+H-H2O]+ 151.03707 122.5
[M+HCOO]- 213.03801 147.0
[M+CH3COO]- 227.05366 178.2
[M+Na-2H]- 189.01448 132.7
[M]+ 168.03926 126.1
[M]- 168.04036 126.1
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