CID 457994

Mls003106439

Structural Information

Molecular Formula

C₁₄H₁₂ClN₃O

SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CN3

InChI

InChI=1S/C14H12ClN3O/c1-18-12-5-4-9(15)7-10(12)14(17-8-13(18)19)11-3-2-6-16-11/h2-7,16H,8H2,1H3

InChIKey

AWJJERBMJMDPDY-UHFFFAOYSA-N

Compound name

7-chloro-1-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 15
Patents: 273.0669 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]+	274.074176	160.1
[M+Na]+	296.056118	170.9
[M-H]-	272.059624	164.2
[M+NH4]+	291.100723	175.0
[M+K]+	312.030058	167.9
[M+H-H2O]+	256.064160	150.9
[M+HCOO]-	318.065101	173.7
[M+CH3COO]-	332.080751	171.4
[M+Na-2H]-	294.041566	163.2
[M]+	273.06635142	158.2
[M]-	273.06744858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe