CID 13703324

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

Structural Information

Molecular Formula
C9H10N2O
SMILES
C1CNC(=O)C2=CC=CC=C2N1
InChI
InChI=1S/C9H10N2O/c12-9-7-3-1-2-4-8(7)10-5-6-11-9/h1-4,10H,5-6H2,(H,11,12)
InChIKey
WCNVOWWRJIZZKA-UHFFFAOYSA-N
Compound name
1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

210
Patents

162.07932 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.08660 130.9
[M+Na]+ 185.06854 136.8
[M-H]- 161.07204 131.1
[M+NH4]+ 180.11314 147.4
[M+K]+ 201.04248 136.8
[M+H-H2O]+ 145.07658 124.4
[M+HCOO]- 207.07752 147.0
[M+CH3COO]- 221.09317 142.1
[M+Na-2H]- 183.05399 138.4
[M]+ 162.07877 122.5
[M]- 162.07987 122.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe