CID 177801954

6,6-difluoro-1,4-diazepan-2-one

Structural Information

Molecular Formula
C5H8F2N2O
SMILES
C1C(=O)NCC(CN1)(F)F
InChI
InChI=1S/C5H8F2N2O/c6-5(7)2-8-1-4(10)9-3-5/h8H,1-3H2,(H,9,10)
InChIKey
LDBHJCWFAFPPOT-UHFFFAOYSA-N
Compound name
6,6-difluoro-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

150.06047 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.067746 120.7
[M+Na]+ 173.049688 126.2
[M-H]- 149.053194 117.5
[M+NH4]+ 168.094293 138.2
[M+K]+ 189.023628 127.5
[M+H-H2O]+ 133.057730 112.7
[M+HCOO]- 195.058671 134.5
[M+CH3COO]- 209.074321 170.4
[M+Na-2H]- 171.035136 126.3
[M]+ 150.05992142 108.6
[M]- 150.06101858 108.6
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.