CID 22353222

168080-43-1

Structural Information

Molecular Formula
C9H10N2O
SMILES
C1C2=CC=CC=C2NCC(=O)N1
InChI
InChI=1S/C9H10N2O/c12-9-6-10-8-4-2-1-3-7(8)5-11-9/h1-4,10H,5-6H2,(H,11,12)
InChIKey
YDCUQJVYYWANPZ-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

162.07932 Da
Monoisotopic Mass

0.8
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