CID 10997657

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

Structural Information

Molecular Formula
C7H9F3O2
SMILES
CCO/C=C(\C)/C(=O)C(F)(F)F
InChI
InChI=1S/C7H9F3O2/c1-3-12-4-5(2)6(11)7(8,9)10/h4H,3H2,1-2H3/b5-4+
InChIKey
MDSDQULKLSBZHK-SNAWJCMRSA-N
Compound name
(E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

182.05547 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.062746 133.8
[M+Na]+ 205.044688 141.5
[M-H]- 181.048194 130.3
[M+NH4]+ 200.089293 153.8
[M+K]+ 221.018628 140.8
[M+H-H2O]+ 165.052730 127.1
[M+HCOO]- 227.053671 151.5
[M+CH3COO]- 241.069321 181.2
[M+Na-2H]- 203.030136 137.0
[M]+ 182.05492142 131.3
[M]- 182.05601858 131.3
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