CID 1034359

2-(4-allyl-5-((2-chloro-6-fluorobenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C17H14ClFN4S
SMILES
C=CCN1C(=NN=C1SCC2=C(C=CC=C2Cl)F)C3=CC=CC=N3
InChI
InChI=1S/C17H14ClFN4S/c1-2-10-23-16(15-8-3-4-9-20-15)21-22-17(23)24-11-12-13(18)6-5-7-14(12)19/h2-9H,1,10-11H2
InChIKey
JSBNTMAPELNNEI-UHFFFAOYSA-N
Compound name
2-[5-[(2-chloro-6-fluorophenyl)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

360.0612 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06848 180.2
[M+Na]+ 383.05042 192.2
[M-H]- 359.05392 184.1
[M+NH4]+ 378.09502 191.1
[M+K]+ 399.02436 183.0
[M+H-H2O]+ 343.05846 169.2
[M+HCOO]- 405.05940 189.9
[M+CH3COO]- 419.07505 190.3
[M+Na-2H]- 381.03587 178.9
[M]+ 360.06065 184.5
[M]- 360.06175 184.5
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.