CID 6482092

3,4-diphenyl-5-prop-2-ynylsulfanyl-1,2,4-triazole

Structural Information

Molecular Formula
C17H13N3S
SMILES
C#CCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C17H13N3S/c1-2-13-21-17-19-18-16(14-9-5-3-6-10-14)20(17)15-11-7-4-8-12-15/h1,3-12H,13H2
InChIKey
KJYBXZMSWQOLBZ-UHFFFAOYSA-N
Compound name
3,4-diphenyl-5-prop-2-ynylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.083 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.09028 169.6
[M+Na]+ 314.07222 181.5
[M-H]- 290.07572 172.6
[M+NH4]+ 309.11682 181.3
[M+K]+ 330.04616 173.0
[M+H-H2O]+ 274.08026 153.6
[M+HCOO]- 336.08120 180.5
[M+CH3COO]- 350.09685 178.8
[M+Na-2H]- 312.05767 169.5
[M]+ 291.08245 165.7
[M]- 291.08355 165.7
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.