CID 3067433

81518-32-3

Structural Information

Molecular Formula
C17H16ClN3S
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H16ClN3S/c1-2-12-22-17-20-19-16(14-10-6-7-11-15(14)18)21(17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKey
REQPGGSENYIQKL-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07535 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08263 174.5
[M+Na]+ 352.06457 185.5
[M-H]- 328.06807 180.9
[M+NH4]+ 347.10917 188.0
[M+K]+ 368.03851 177.6
[M+H-H2O]+ 312.07261 165.1
[M+HCOO]- 374.07355 186.6
[M+CH3COO]- 388.08920 185.6
[M+Na-2H]- 350.05002 174.7
[M]+ 329.07480 179.7
[M]- 329.07590 179.7
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.