CID 3066611

110623-38-6

Structural Information

Molecular Formula

C₁₁H₁₃N₃S

SMILES

CC1=CC=C(C=C1)C2=NN(C(=S)N2C)C

InChI

InChI=1S/C11H13N3S/c1-8-4-6-9(7-5-8)10-12-14(3)11(15)13(10)2/h4-7H,1-3H3

InChIKey

OSNHQZJZXCNZDN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 219.08302 Da
Monoisotopic Mass: 2.2
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]+	220.09030	146.5
[M+Na]+	242.07224	159.4
[M-H]-	218.07574	151.0
[M+NH4]+	237.11684	164.6
[M+K]+	258.04618	154.4
[M+H-H2O]+	202.08028	139.2
[M+HCOO]-	264.08122	164.0
[M+CH3COO]-	278.09687	160.3
[M+Na-2H]-	240.05769	147.1
[M]+	219.08247	150.2
[M]-	219.08357	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe