CID 371098

Nsc645045

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂S

SMILES

CSC1=NC2=CC=CC=C2N=C(C1)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H13ClN2S/c1-20-16-10-15(11-6-8-12(17)9-7-11)18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3

InChIKey

BNIMMKNKRKZBSF-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-4-methylsulfanyl-3H-1,5-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 300.0488 Da
Monoisotopic Mass: 4.2
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]+	301.05608	165.6
[M+Na]+	323.03802	175.9
[M-H]-	299.04152	171.8
[M+NH4]+	318.08262	180.2
[M+K]+	339.01196	173.4
[M+H-H2O]+	283.04606	157.9
[M+HCOO]-	345.04700	176.9
[M+CH3COO]-	359.06265	176.9
[M+Na-2H]-	321.02347	169.6
[M]+	300.04825	167.0
[M]-	300.04935	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe