CID 3044503

Brn 0620124

Structural Information

Molecular Formula

C₁₄H₁₂ClN₃O

SMILES

CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=CC=C3Cl

InChI

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

InChIKey

LWDTYCUQPUDXBP-UHFFFAOYSA-N

Compound name

5-(2-chlorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.0669 Da
Monoisotopic Mass: 2.2
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	160.8
[M+Na]+	296.056118	171.2
[M-H]-	272.059624	163.6
[M+NH4]+	291.100723	175.0
[M+K]+	312.030058	167.6
[M+H-H2O]+	256.064160	151.8
[M+HCOO]-	318.065101	173.0
[M+CH3COO]-	332.080751	171.4
[M+Na-2H]-	294.041566	163.4
[M]+	273.06635142	157.2
[M]-	273.06744858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.