CID 371096

Nsc645043

Structural Information

Molecular Formula

C₁₆H₁₄N₂S

SMILES

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

InChI

InChI=1S/C16H14N2S/c1-19-16-11-15(12-7-3-2-4-8-12)17-13-9-5-6-10-14(13)18-16/h2-10H,11H2,1H3

InChIKey

ZTKLRYVOHDXCKV-UHFFFAOYSA-N

Compound name

4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.08777 Da
Monoisotopic Mass: 3.6
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]+	267.09505	160.7
[M+Na]+	289.07699	168.8
[M-H]-	265.08049	166.9
[M+NH4]+	284.12159	175.4
[M+K]+	305.05093	167.4
[M+H-H2O]+	249.08503	153.0
[M+HCOO]-	311.08597	176.2
[M+CH3COO]-	325.10162	171.9
[M+Na-2H]-	287.06244	165.6
[M]+	266.08722	159.8
[M]-	266.08832	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe