CID 13437776

Brn 4424651

Structural Information

Molecular Formula

C₁₀H₉N₃S

SMILES

CC1=NN=C2N1C3=CC=CC=C3SC2

InChI

InChI=1S/C10H9N3S/c1-7-11-12-10-6-14-9-5-3-2-4-8(9)13(7)10/h2-5H,6H2,1H3

InChIKey

VMXDWLBNYXYBFD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.05171 Da
Monoisotopic Mass: 1.6
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]+	204.058986	140.4
[M+Na]+	226.040928	152.0
[M-H]-	202.044434	142.5
[M+NH4]+	221.085533	160.6
[M+K]+	242.014868	147.8
[M+H-H2O]+	186.048970	133.5
[M+HCOO]-	248.049911	155.1
[M+CH3COO]-	262.065561	153.6
[M+Na-2H]-	224.026376	145.8
[M]+	203.05116142	142.6
[M]-	203.05225858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.