CID 70169

885-70-1

Structural Information

Molecular Formula
C12H9N3O
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(N2)N=CC=C3
InChI
InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)
InChIKey
MIRBIZDDMSFTKY-UHFFFAOYSA-N
Compound name
5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

271
Patents

211.07455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08183 144.6
[M+Na]+ 234.06377 153.2
[M-H]- 210.06727 145.1
[M+NH4]+ 229.10837 159.3
[M+K]+ 250.03771 151.1
[M+H-H2O]+ 194.07181 136.9
[M+HCOO]- 256.07275 159.8
[M+CH3COO]- 270.08840 155.4
[M+Na-2H]- 232.04922 153.8
[M]+ 211.07400 138.5
[M]- 211.07510 138.5
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