CID 13339180

94568-04-4

Structural Information

Molecular Formula

C₁₅H₁₄ClN₃

SMILES

C1C(C2=CC=CC=C2NC(=N1)N)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H14ClN3/c16-11-7-5-10(6-8-11)13-9-18-15(17)19-14-4-2-1-3-12(13)14/h1-8,13H,9H2,(H3,17,18,19)

InChIKey

LFLSJCJFRFNYLK-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 271.08762 Da
Monoisotopic Mass: 2.6
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]+	272.094896	161.0
[M+Na]+	294.076838	169.7
[M-H]-	270.080344	165.1
[M+NH4]+	289.121443	174.8
[M+K]+	310.050778	166.9
[M+H-H2O]+	254.084880	152.6
[M+HCOO]-	316.085821	175.0
[M+CH3COO]-	330.101471	171.4
[M+Na-2H]-	292.062286	166.7
[M]+	271.08707142	155.9
[M]-	271.08816858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe