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

1
Patents

180.06989 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.077166 131.9
[M+Na]+ 203.059108 138.7
[M-H]- 179.062614 131.2
[M+NH4]+ 198.103713 148.0
[M+K]+ 219.033048 138.4
[M+H-H2O]+ 163.067150 124.7
[M+HCOO]- 225.068091 147.0
[M+CH3COO]- 239.083741 142.9
[M+Na-2H]- 201.044556 138.3
[M]+ 180.06934142 122.9
[M]- 180.07043858 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

patents stripe