CID 3067432

81518-31-2

Structural Information

Molecular Formula
C17H14ClN3S
SMILES
C=CCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H14ClN3S/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/h2-11H,1,12H2
InChIKey
KDPVCRXZJIMMRT-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0597 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06698 174.3
[M+Na]+ 350.04892 185.6
[M-H]- 326.05242 180.7
[M+NH4]+ 345.09352 187.8
[M+K]+ 366.02286 177.1
[M+H-H2O]+ 310.05696 165.0
[M+HCOO]- 372.05790 186.5
[M+CH3COO]- 386.07355 185.5
[M+Na-2H]- 348.03437 174.4
[M]+ 327.05915 178.8
[M]- 327.06025 178.8
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.