CID 72214719

1393584-90-1

Structural Information

Molecular Formula
C12H18F3NO3
SMILES
CC(C)(C)OC(=O)N1CCC(C(=O)CC1)C(F)(F)F
InChI
InChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-8(12(13,14)15)9(17)5-7-16/h8H,4-7H2,1-3H3
InChIKey
NHPOEZNXKKOGCN-UHFFFAOYSA-N
Compound name
tert-butyl 4-oxo-5-(trifluoromethyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.12387 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13115 148.3
[M+Na]+ 304.11309 153.0
[M-H]- 280.11659 147.8
[M+NH4]+ 299.15769 162.3
[M+K]+ 320.08703 156.7
[M+H-H2O]+ 264.12113 140.7
[M+HCOO]- 326.12207 160.1
[M+CH3COO]- 340.13772 198.8
[M+Na-2H]- 302.09854 150.5
[M]+ 281.12332 141.0
[M]- 281.12442 141.0
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.