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]+ 334.112106 178.9
[M+Na]+ 356.094048 190.3
[M-H]- 332.097554 181.5
[M+NH4]+ 351.138653 188.0
[M+K]+ 372.067988 182.0
[M+H-H2O]+ 316.102090 161.3
[M+HCOO]- 378.103031 190.3
[M+CH3COO]- 392.118681 187.1
[M+Na-2H]- 354.079496 178.5
[M]+ 333.10428142 176.1
[M]- 333.10537858 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.