CID 36946

34844-12-7

Structural Information

Molecular Formula
C9H10ClF5O2
SMILES
CC(=CC(=O)CC(C(F)(F)F)(C(F)(F)Cl)O)C
InChI
InChI=1S/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3
InChIKey
FHDHACRWSOLHLB-UHFFFAOYSA-N
Compound name
6-[chloro(difluoro)methyl]-7,7,7-trifluoro-6-hydroxy-2-methylhept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.02896 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.03624 149.6
[M+Na]+ 303.01818 157.7
[M-H]- 279.02168 142.5
[M+NH4]+ 298.06278 165.7
[M+K]+ 318.99212 153.6
[M+H-H2O]+ 263.02622 143.0
[M+HCOO]- 325.02716 155.7
[M+CH3COO]- 339.04281 195.0
[M+Na-2H]- 301.00363 151.9
[M]+ 280.02841 144.1
[M]- 280.02951 144.1
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

No patent data available for this compound.