CID 45791404

7-(trifluoromethyl)-1,4-diazepan-5-one

Structural Information

Molecular Formula
C6H9F3N2O
SMILES
C1CNC(=O)CC(N1)C(F)(F)F
InChI
InChI=1S/C6H9F3N2O/c7-6(8,9)4-3-5(12)11-2-1-10-4/h4,10H,1-3H2,(H,11,12)
InChIKey
QVMCGMZBBZFDED-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-1,4-diazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.0667 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07398 126.2
[M+Na]+ 205.05592 131.0
[M-H]- 181.05942 121.6
[M+NH4]+ 200.10052 140.7
[M+K]+ 221.02986 132.4
[M+H-H2O]+ 165.06396 117.3
[M+HCOO]- 227.06490 137.3
[M+CH3COO]- 241.08055 176.0
[M+Na-2H]- 203.04137 130.5
[M]+ 182.06615 112.5
[M]- 182.06725 112.5
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.