CID 138039661

2241131-33-7

Structural Information

Molecular Formula
C12H19F2NO2
SMILES
CC(C)(C)OC(=O)N1CCC(=C)C(CC1)(F)F
InChI
InChI=1S/C12H19F2NO2/c1-9-5-7-15(8-6-12(9,13)14)10(16)17-11(2,3)4/h1,5-8H2,2-4H3
InChIKey
VGHGTYVVDUVCRO-UHFFFAOYSA-N
Compound name
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.13838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.14566 144.1
[M+Na]+ 270.12760 149.2
[M-H]- 246.13110 144.8
[M+NH4]+ 265.17220 161.2
[M+K]+ 286.10154 151.8
[M+H-H2O]+ 230.13564 137.6
[M+HCOO]- 292.13658 158.0
[M+CH3COO]- 306.15223 194.0
[M+Na-2H]- 268.11305 146.7
[M]+ 247.13783 137.4
[M]- 247.13893 137.4
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.