CID 2771690

904813-50-9

Structural Information

Molecular Formula

C₁₃H₁₄N₂S

SMILES

C1CNC2=CC=CC=C2NC1C3=CC=CS3

InChI

InChI=1S/C13H14N2S/c1-2-5-11-10(4-1)14-8-7-12(15-11)13-6-3-9-16-13/h1-6,9,12,14-15H,7-8H2

InChIKey

LEFCCRGYHRDPRB-UHFFFAOYSA-N

Compound name

4-thiophen-2-yl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 230.08777 Da
Monoisotopic Mass: 3.3
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]+	231.095046	151.7
[M+Na]+	253.076988	157.4
[M-H]-	229.080494	155.0
[M+NH4]+	248.121593	167.7
[M+K]+	269.050928	155.1
[M+H-H2O]+	213.085030	144.8
[M+HCOO]-	275.085971	163.5
[M+CH3COO]-	289.101621	161.7
[M+Na-2H]-	251.062436	153.3
[M]+	230.08722142	144.6
[M]-	230.08831858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe