CID 2778967

2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethanone

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
C1CN(CCC1N=C=O)C(=O)C(F)(F)F
InChI
InChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-6(2-4-13)12-5-14/h6H,1-4H2
InChIKey
ORDNMLVALJVJIZ-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

222.06161 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06889 143.4
[M+Na]+ 245.05083 149.9
[M-H]- 221.05433 142.5
[M+NH4]+ 240.09543 160.5
[M+K]+ 261.02477 148.5
[M+H-H2O]+ 205.05887 134.3
[M+HCOO]- 267.05981 160.4
[M+CH3COO]- 281.07546 189.4
[M+Na-2H]- 243.03628 147.1
[M]+ 222.06106 136.5
[M]- 222.06216 136.5
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