CID 2816685

93299-88-8

Structural Information

Molecular Formula

C₁₃H₉N₃S₂

SMILES

C1C2=NN=C(N2C3=CC=CC=C3S1)C4=CC=CS4

InChI

InChI=1S/C13H9N3S2/c1-2-5-10-9(4-1)16-12(8-18-10)14-15-13(16)11-6-3-7-17-11/h1-7H,8H2

InChIKey

MKKPWOKLXHRYLV-UHFFFAOYSA-N

Compound name

1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 271.0238 Da
Monoisotopic Mass: 2.6
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]+	272.03108	154.3
[M+Na]+	294.01302	168.6
[M-H]-	270.01652	160.7
[M+NH4]+	289.05762	174.3
[M+K]+	309.98696	162.9
[M+H-H2O]+	254.02106	149.0
[M+HCOO]-	316.02200	167.4
[M+CH3COO]-	330.03765	167.8
[M+Na-2H]-	291.99847	156.8
[M]+	271.02325	159.4
[M]-	271.02435	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.