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

19
Patents

182.10309 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11037 127.7
[M+Na]+ 205.09231 131.4
[M-H]- 181.09581 123.8
[M+NH4]+ 200.13691 142.7
[M+K]+ 221.06625 133.2
[M+H-H2O]+ 165.10035 118.3
[M+HCOO]- 227.10129 139.5
[M+CH3COO]- 241.11694 179.2
[M+Na-2H]- 203.07776 132.6
[M]+ 182.10254 115.1
[M]- 182.10364 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