CID 5324237

3-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine

Structural Information

Molecular Formula

C₁₀H₁₄N₂

SMILES

CC1CNC2=CC=CC=C2NC1

InChI

InChI=1S/C10H14N2/c1-8-6-11-9-4-2-3-5-10(9)12-7-8/h2-5,8,11-12H,6-7H2,1H3

InChIKey

BGDQHQHPELLNKQ-UHFFFAOYSA-N

Compound name

3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 162.11569 Da
Monoisotopic Mass: 2.5
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]+	163.122966	133.0
[M+Na]+	185.104908	138.3
[M-H]-	161.108414	133.0
[M+NH4]+	180.149513	149.6
[M+K]+	201.078848	137.9
[M+H-H2O]+	145.112950	126.4
[M+HCOO]-	207.113891	148.3
[M+CH3COO]-	221.129541	143.8
[M+Na-2H]-	183.090356	140.0
[M]+	162.11514142	124.2
[M]-	162.11623858	124.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe