CID 938313

579443-79-1

Structural Information

Molecular Formula
C18H18N4S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C18H18N4S/c1-3-12-22-17(16-10-6-7-11-19-16)20-21-18(22)23-13-15-9-5-4-8-14(15)2/h3-11H,1,12-13H2,2H3
InChIKey
FKCKXGBTWGYGDS-UHFFFAOYSA-N
Compound name
2-[5-[(2-methylphenyl)methylsulfanyl]-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

322.1252 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13248 176.1
[M+Na]+ 345.11442 186.5
[M-H]- 321.11792 181.3
[M+NH4]+ 340.15902 187.6
[M+K]+ 361.08836 178.7
[M+H-H2O]+ 305.12246 165.8
[M+HCOO]- 367.12340 191.5
[M+CH3COO]- 381.13905 186.6
[M+Na-2H]- 343.09987 176.2
[M]+ 322.12465 179.5
[M]- 322.12575 179.5
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.