CID 12182343

2-(trifluoromethyl)cycloheptan-1-one

Structural Information

Molecular Formula
C8H11F3O
SMILES
C1CCC(C(=O)CC1)C(F)(F)F
InChI
InChI=1S/C8H11F3O/c9-8(10,11)6-4-2-1-3-5-7(6)12/h6H,1-5H2
InChIKey
TXIFKBPXGOUFOF-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)cycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

180.0762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08348 123.7
[M+Na]+ 203.06542 128.3
[M-H]- 179.06892 124.2
[M+NH4]+ 198.11002 142.3
[M+K]+ 219.03936 131.0
[M+H-H2O]+ 163.07346 117.6
[M+HCOO]- 225.07440 139.6
[M+CH3COO]- 239.09005 181.6
[M+Na-2H]- 201.05087 128.2
[M]+ 180.07565 113.3
[M]- 180.07675 113.3
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