CID 53622910

8-fluoro-2,3,4,5-tetrahydro-1h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula
C9H9FN2O
SMILES
C1CNC2=C(C=C(C=C2)F)NC1=O
InChI
InChI=1S/C9H9FN2O/c10-6-1-2-7-8(5-6)12-9(13)3-4-11-7/h1-2,5,11H,3-4H2,(H,12,13)
InChIKey
KYBBJAIANVVYSG-UHFFFAOYSA-N
Compound name
7-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.06989 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07717 131.9
[M+Na]+ 203.05911 138.7
[M-H]- 179.06261 131.2
[M+NH4]+ 198.10371 148.0
[M+K]+ 219.03305 138.4
[M+H-H2O]+ 163.06715 124.7
[M+HCOO]- 225.06809 147.0
[M+CH3COO]- 239.08374 142.9
[M+Na-2H]- 201.04456 138.3
[M]+ 180.06934 122.9
[M]- 180.07044 122.9
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.