CID 3053050

69466-96-2

Structural Information

Molecular Formula

C₁₂H₁₃N₃S

SMILES

CCC1=CC=C(C=C1)C2=CN=NC(=N2)SC

InChI

InChI=1S/C12H13N3S/c1-3-9-4-6-10(7-5-9)11-8-13-15-12(14-11)16-2/h4-8H,3H2,1-2H3

InChIKey

WSGQMVHBDDOGRC-UHFFFAOYSA-N

Compound name

5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 231.08302 Da
Monoisotopic Mass: 2.5
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]+	232.09030	149.7
[M+Na]+	254.07224	159.9
[M-H]-	230.07574	152.9
[M+NH4]+	249.11684	164.6
[M+K]+	270.04618	154.7
[M+H-H2O]+	214.08028	141.0
[M+HCOO]-	276.08122	165.8
[M+CH3COO]-	290.09687	161.9
[M+Na-2H]-	252.05769	154.2
[M]+	231.08247	152.5
[M]-	231.08357	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe