CID 43209410

Tert-butyl 5-(trifluoromethyl)-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C11H19F3N2O2
SMILES
CC(C)(C)OC(=O)N1CCC(NCC1)C(F)(F)F
InChI
InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-4-8(11(12,13)14)15-5-7-16/h8,15H,4-7H2,1-3H3
InChIKey
MXYCFUAPIQPQRJ-UHFFFAOYSA-N
Compound name
tert-butyl 5-(trifluoromethyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.13986 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14714 148.8
[M+Na]+ 291.12908 152.4
[M-H]- 267.13258 145.3
[M+NH4]+ 286.17368 161.1
[M+K]+ 307.10302 155.3
[M+H-H2O]+ 251.13712 139.7
[M+HCOO]- 313.13806 157.7
[M+CH3COO]- 327.15371 193.9
[M+Na-2H]- 289.11453 151.2
[M]+ 268.13931 138.7
[M]- 268.14041 138.7
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