CID 12937204

4-(trifluoromethyl)cyclohex-2-en-1-one

Structural Information

Molecular Formula
C7H7F3O
SMILES
C1CC(=O)C=CC1C(F)(F)F
InChI
InChI=1S/C7H7F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1,3,5H,2,4H2
InChIKey
JORQWRLRSVEFTQ-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

164.0449 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05218 127.9
[M+Na]+ 187.03412 136.0
[M-H]- 163.03762 127.7
[M+NH4]+ 182.07872 148.7
[M+K]+ 203.00806 134.2
[M+H-H2O]+ 147.04216 120.7
[M+HCOO]- 209.04310 146.0
[M+CH3COO]- 223.05875 176.2
[M+Na-2H]- 185.01957 133.5
[M]+ 164.04435 121.2
[M]- 164.04545 121.2
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