CID 13339188

94568-12-4

Structural Information

Molecular Formula

C₁₇H₁₉N₃

SMILES

CC1=CC=C(C=C1)C2CN=C(NC3=C2C=C(C=C3)C)N

InChI

InChI=1S/C17H19N3/c1-11-3-6-13(7-4-11)15-10-19-17(18)20-16-8-5-12(2)9-14(15)16/h3-9,15H,10H2,1-2H3,(H3,18,19,20)

InChIKey

PRCHGFMCTOSVJT-UHFFFAOYSA-N

Compound name

7-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 265.1579 Da
Monoisotopic Mass: 2.7
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]+	266.165176	164.3
[M+Na]+	288.147118	171.6
[M-H]-	264.150624	169.0
[M+NH4]+	283.191723	177.7
[M+K]+	304.121058	169.9
[M+H-H2O]+	248.155160	156.0
[M+HCOO]-	310.156101	181.9
[M+CH3COO]-	324.171751	174.5
[M+Na-2H]-	286.132566	168.6
[M]+	265.15735142	158.2
[M]-	265.15844858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe