CID 647629

57295-61-1

Structural Information

Molecular Formula

C₁₁H₁₃N₃OS

SMILES

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

InChI

InChI=1S/C11H13N3OS/c1-14-10(12-13-11(14)16-3)8-4-6-9(15-2)7-5-8/h4-7H,1-3H3

InChIKey

JJNVTOZYUABEKT-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 235.07793 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]+	236.08521	150.4
[M+Na]+	258.06715	161.9
[M-H]-	234.07065	154.5
[M+NH4]+	253.11175	167.4
[M+K]+	274.04109	158.1
[M+H-H2O]+	218.07519	142.6
[M+HCOO]-	280.07613	168.0
[M+CH3COO]-	294.09178	190.3
[M+Na-2H]-	256.05260	151.8
[M]+	235.07738	155.7
[M]-	235.07848	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe