CID 820007

Oprea1_336105

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂S

SMILES

COC1=C(C=C(C=C1)CC2=NNC(=S)N2CC=C)OC

InChI

InChI=1S/C14H17N3O2S/c1-4-7-17-13(15-16-14(17)20)9-10-5-6-11(18-2)12(8-10)19-3/h4-6,8H,1,7,9H2,2-3H3,(H,16,20)

InChIKey

TVRKUJHDBCLRPX-UHFFFAOYSA-N

Compound name

3-[(3,4-dimethoxyphenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 291.10416 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]+	292.111436	166.3
[M+Na]+	314.093378	177.1
[M-H]-	290.096884	168.8
[M+NH4]+	309.137983	180.3
[M+K]+	330.067318	170.9
[M+H-H2O]+	274.101420	158.4
[M+HCOO]-	336.102361	181.9
[M+CH3COO]-	350.118011	198.3
[M+Na-2H]-	312.078826	165.2
[M]+	291.10361142	171.2
[M]-	291.10470858	171.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.