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

38
Patents

328.0994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 174.2
[M+Na]+ 351.08862 184.2
[M-H]- 327.09212 178.4
[M+NH4]+ 346.13322 184.6
[M+K]+ 367.06256 177.8
[M+H-H2O]+ 311.09666 164.4
[M+HCOO]- 373.09760 189.0
[M+CH3COO]- 387.11325 184.5
[M+Na-2H]- 349.07407 175.3
[M]+ 328.09885 178.6
[M]- 328.09995 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe