CID 53408031

Methyl 5,5,5-trifluoro-3-oxopentanoate

Structural Information

Molecular Formula
C6H7F3O3
SMILES
COC(=O)CC(=O)CC(F)(F)F
InChI
InChI=1S/C6H7F3O3/c1-12-5(11)2-4(10)3-6(7,8)9/h2-3H2,1H3
InChIKey
NIQRIYYEIXZIJI-UHFFFAOYSA-N
Compound name
methyl 5,5,5-trifluoro-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

184.03473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.042006 131.9
[M+Na]+ 207.023948 140.0
[M-H]- 183.027454 128.6
[M+NH4]+ 202.068553 151.7
[M+K]+ 222.997888 140.0
[M+H-H2O]+ 167.031990 125.3
[M+HCOO]- 229.032931 150.2
[M+CH3COO]- 243.048581 180.2
[M+Na-2H]- 205.009396 135.7
[M]+ 184.03418142 130.5
[M]- 184.03527858 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe