CID 3653116

50892-62-1

Structural Information

Molecular Formula
C13H9ClN2O
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(N2)C=CC(=C3)Cl
InChI
InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
InChIKey
YVWNDABPZGGQFE-UHFFFAOYSA-N
Compound name
3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

121
Patents

244.04034 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04762 149.3
[M+Na]+ 267.02956 159.6
[M-H]- 243.03306 150.9
[M+NH4]+ 262.07416 165.3
[M+K]+ 283.00350 156.4
[M+H-H2O]+ 227.03760 143.0
[M+HCOO]- 289.03854 161.2
[M+CH3COO]- 303.05419 160.5
[M+Na-2H]- 265.01501 157.1
[M]+ 244.03979 145.4
[M]- 244.04089 145.4
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