CID 373088

Nsc649008

Structural Information

Molecular Formula

C₁₂H₁₅N₃

SMILES

CN1CCCC2=NC3=CC=CC=C3N2C1

InChI

InChI=1S/C12H15N3/c1-14-8-4-7-12-13-10-5-2-3-6-11(10)15(12)9-14/h2-3,5-6H,4,7-9H2,1H3

InChIKey

XGDPLSSDVRDCJC-UHFFFAOYSA-N

Compound name

2-methyl-1,3,4,5-tetrahydro-[1,3]diazepino[1,7-a]benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 201.1266 Da
Monoisotopic Mass: 1.9
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]+	202.13388	142.5
[M+Na]+	224.11582	151.6
[M-H]-	200.11932	145.7
[M+NH4]+	219.16042	160.8
[M+K]+	240.08976	150.3
[M+H-H2O]+	184.12386	134.3
[M+HCOO]-	246.12480	160.8
[M+CH3COO]-	260.14045	154.8
[M+Na-2H]-	222.10127	149.5
[M]+	201.12605	139.8
[M]-	201.12715	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe