CID 16228730

1-(2,2,2-trifluoroethyl)-1,4-diazepane

Structural Information

Molecular Formula
C7H13F3N2
SMILES
C1CNCCN(C1)CC(F)(F)F
InChI
InChI=1S/C7H13F3N2/c8-7(9,10)6-12-4-1-2-11-3-5-12/h11H,1-6H2
InChIKey
BIHMTOQLCAYODT-UHFFFAOYSA-N
Compound name
1-(2,2,2-trifluoroethyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

182.10309 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.110366 127.7
[M+Na]+ 205.092308 131.4
[M-H]- 181.095814 123.8
[M+NH4]+ 200.136913 142.7
[M+K]+ 221.066248 133.2
[M+H-H2O]+ 165.100350 118.3
[M+HCOO]- 227.101291 139.5
[M+CH3COO]- 241.116941 179.2
[M+Na-2H]- 203.077756 132.6
[M]+ 182.10254142 115.1
[M]- 182.10363858 115.1
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