CID 3833929

618880-36-7

Structural Information

Molecular Formula
C21H18N4S
SMILES
C=CCN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)C4=CC=CC=N4
InChI
InChI=1S/C21H18N4S/c1-2-14-25-20(19-12-5-6-13-22-19)23-24-21(25)26-15-17-10-7-9-16-8-3-4-11-18(16)17/h2-13H,1,14-15H2
InChIKey
SSTUFOXZTVAYDY-UHFFFAOYSA-N
Compound name
2-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13248 185.5
[M+Na]+ 381.11442 196.9
[M-H]- 357.11792 191.6
[M+NH4]+ 376.15902 196.3
[M+K]+ 397.08836 187.6
[M+H-H2O]+ 341.12246 174.8
[M+HCOO]- 403.12340 201.0
[M+CH3COO]- 417.13905 195.6
[M+Na-2H]- 379.09987 188.0
[M]+ 358.12465 189.9
[M]- 358.12575 189.9
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

No patent data available for this compound.