CID 334338

66427-86-9

Structural Information

Molecular Formula

C₁₂H₉ClN₄O

SMILES

CN1C2=CC=CC=C2C(=O)NC3=CN=C(N=C31)Cl

InChI

InChI=1S/C12H9ClN4O/c1-17-9-5-3-2-4-7(9)11(18)15-8-6-14-12(13)16-10(8)17/h2-6H,1H3,(H,15,18)

InChIKey

DJWRRNUDJBTKNW-UHFFFAOYSA-N

Compound name

2-chloro-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 260.04648 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.05376	154.8
[M+Na]+	283.03570	167.0
[M-H]-	259.03920	155.4
[M+NH4]+	278.08030	168.4
[M+K]+	299.00964	164.4
[M+H-H2O]+	243.04374	145.3
[M+HCOO]-	305.04468	165.7
[M+CH3COO]-	319.06033	165.8
[M+Na-2H]-	281.02115	162.5
[M]+	260.04593	153.4
[M]-	260.04703	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe