CID 694569

36047-56-0

Structural Information

Molecular Formula

C₁₂H₁₂N₄S

SMILES

CCCN1C2=CC=CC=C2C3=NNC(=S)N=C31

InChI

InChI=1S/C12H12N4S/c1-2-7-16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h3-6H,2,7H2,1H3,(H,13,15,17)

InChIKey

VKBHDEMYBUCXJW-UHFFFAOYSA-N

Compound name

5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 244.07826 Da
Monoisotopic Mass: 2.1
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]+	245.085536	152.7
[M+Na]+	267.067478	166.4
[M-H]-	243.070984	152.9
[M+NH4]+	262.112083	169.6
[M+K]+	283.041418	159.3
[M+H-H2O]+	227.075520	145.5
[M+HCOO]-	289.076461	166.9
[M+CH3COO]-	303.092111	165.0
[M+Na-2H]-	265.052926	157.8
[M]+	244.07771142	156.8
[M]-	244.07880858	156.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.