CID 6482101

1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azocane

Structural Information

Molecular Formula
C25H28N4S
SMILES
C1CCCN(CCC1)CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H28N4S/c1-2-10-18-28(19-11-3-1)20-12-13-21-30-25-27-26-24(22-14-6-4-7-15-22)29(25)23-16-8-5-9-17-23/h4-9,14-17H,1-3,10-11,18-21H2
InChIKey
KHSBAYUPRGYOFM-UHFFFAOYSA-N
Compound name
1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.20346 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.21074 171.3
[M+Na]+ 439.19268 176.0
[M-H]- 415.19618 172.5
[M+NH4]+ 434.23728 173.8
[M+K]+ 455.16662 172.1
[M+H-H2O]+ 399.20072 162.3
[M+HCOO]- 461.20166 173.4
[M+CH3COO]- 475.21731 173.0
[M+Na-2H]- 437.17813 167.8
[M]+ 416.20291 167.4
[M]- 416.20401 167.4
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.