CID 3066612

Brn 6727092

Structural Information

Molecular Formula

C₁₁H₁₃N₃OS

SMILES

CN1C(=NN(C1=S)C)C2=CC=C(C=C2)OC

InChI

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

InChIKey

LXDZLMUSBZHNHI-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 235.07793 Da
Monoisotopic Mass: 1.8
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	150.2
[M+Na]+	258.06715	162.8
[M-H]-	234.07065	154.7
[M+NH4]+	253.11175	167.4
[M+K]+	274.04109	158.3
[M+H-H2O]+	218.07519	142.7
[M+HCOO]-	280.07613	167.8
[M+CH3COO]-	294.09178	190.7
[M+Na-2H]-	256.05260	150.8
[M]+	235.07738	155.2
[M]-	235.07848	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe