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: 15
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]+	204.05899	140.5
[M+Na]+	226.04093	152.3
[M+NH4]+	221.08553	149.6
[M+K]+	242.01487	146.3
[M-H]-	202.04443	142.4
[M+Na-2H]-	224.02638	146.4
[M]+	203.05116	143.2
[M]-	203.05226	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe