CID 57330888

Fema no. 4798

Structural Information

Molecular Formula

C₁₆H₁₆N₄O₂S

SMILES

COC1=CC=CC(=C1OC)C2=NC(=NN2)SCC3=CC=CC=N3

InChI

InChI=1S/C16H16N4O2S/c1-21-13-8-5-7-12(14(13)22-2)15-18-16(20-19-15)23-10-11-6-3-4-9-17-11/h3-9H,10H2,1-2H3,(H,18,19,20)

InChIKey

KQBVKVLMRJSQOL-UHFFFAOYSA-N

Compound name

2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 328.0994 Da
Monoisotopic Mass: 2.9
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]+	329.106676	174.2
[M+Na]+	351.088618	184.2
[M-H]-	327.092124	178.4
[M+NH4]+	346.133223	184.6
[M+K]+	367.062558	177.8
[M+H-H2O]+	311.096660	164.4
[M+HCOO]-	373.097601	189.0
[M+CH3COO]-	387.113251	184.5
[M+Na-2H]-	349.074066	175.3
[M]+	328.09885142	178.6
[M]-	328.09994858	178.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe