CID 615445

4091-89-8

Structural Information

Molecular Formula

C₁₁H₁₀N₄S

SMILES

CN1C2=CC=CC=C2C3=C1N=C(N=N3)SC

InChI

InChI=1S/C11H10N4S/c1-15-8-6-4-3-5-7(8)9-10(15)12-11(16-2)14-13-9/h3-6H,1-2H3

InChIKey

ZBORRTLUNZDCNU-UHFFFAOYSA-N

Compound name

5-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 230.06262 Da
Monoisotopic Mass: 1.9
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]+	231.06990	148.4
[M+Na]+	253.05184	162.7
[M-H]-	229.05534	150.1
[M+NH4]+	248.09644	166.6
[M+K]+	269.02578	157.3
[M+H-H2O]+	213.05988	141.0
[M+HCOO]-	275.06082	164.2
[M+CH3COO]-	289.07647	161.8
[M+Na-2H]-	251.03729	154.3
[M]+	230.06207	154.6
[M]-	230.06317	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe