CID 213226

25812-76-4

Structural Information

Molecular Formula

C₁₀H₁₁N₃S

SMILES

CN1C(=NN=C1SC)C2=CC=CC=C2

InChI

InChI=1S/C10H11N3S/c1-13-9(11-12-10(13)14-2)8-6-4-3-5-7-8/h3-7H,1-2H3

InChIKey

YQMPWJBMMZNZRK-UHFFFAOYSA-N

Compound name

4-methyl-3-methylsulfanyl-5-phenyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 19
Patents: 205.06737 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]+	206.07465	142.4
[M+Na]+	228.05659	153.7
[M-H]-	204.06009	146.3
[M+NH4]+	223.10119	160.5
[M+K]+	244.03053	149.7
[M+H-H2O]+	188.06463	134.6
[M+HCOO]-	250.06557	160.2
[M+CH3COO]-	264.08122	155.9
[M+Na-2H]-	226.04204	145.0
[M]+	205.06682	145.6
[M]-	205.06792	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe