CID 938001

586988-05-8

Structural Information

Molecular Formula
C18H15N5S
SMILES
C=CCN1C(=NN=C1SCC2=CC=C(C=C2)C#N)C3=CC=CC=N3
InChI
InChI=1S/C18H15N5S/c1-2-11-23-17(16-5-3-4-10-20-16)21-22-18(23)24-13-15-8-6-14(12-19)7-9-15/h2-10H,1,11,13H2
InChIKey
IGQCBPAVJCDVGM-UHFFFAOYSA-N
Compound name
4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.10483 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11211 178.9
[M+Na]+ 356.09405 190.3
[M-H]- 332.09755 181.5
[M+NH4]+ 351.13865 188.0
[M+K]+ 372.06799 182.0
[M+H-H2O]+ 316.10209 161.3
[M+HCOO]- 378.10303 190.3
[M+CH3COO]- 392.11868 187.1
[M+Na-2H]- 354.07950 178.5
[M]+ 333.10428 176.1
[M]- 333.10538 176.1
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.