CID 360966

110766-34-2

Structural Information

Molecular Formula

C₁₀H₉N₃S

SMILES

C1CSC2=CC=CC=C2N3C1=NN=C3

InChI

InChI=1S/C10H9N3S/c1-2-4-9-8(3-1)13-7-11-12-10(13)5-6-14-9/h1-4,7H,5-6H2

InChIKey

LOCPUCJEZCLLMH-UHFFFAOYSA-N

Compound name

4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 203.05171 Da
Monoisotopic Mass: 1.7
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]+	204.058986	140.8
[M+Na]+	226.040928	150.1
[M-H]-	202.044434	144.0
[M+NH4]+	221.085533	159.4
[M+K]+	242.014868	149.3
[M+H-H2O]+	186.048970	133.5
[M+HCOO]-	248.049911	155.1
[M+CH3COO]-	262.065561	153.0
[M+Na-2H]-	224.026376	146.2
[M]+	203.05116142	139.4
[M]-	203.05225858	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe