CID 6482099

1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2,6-dimethyl-piperidine

Structural Information

Molecular Formula
C25H28N4S
SMILES
CC1CCCC(N1CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C25H28N4S/c1-20-12-11-13-21(2)28(20)18-9-10-19-30-25-27-26-24(22-14-5-3-6-15-22)29(25)23-16-7-4-8-17-23/h3-8,14-17,20-21H,11-13,18-19H2,1-2H3
InChIKey
BOFMSRRFOXOZNN-UHFFFAOYSA-N
Compound name
1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2,6-dimethylpiperidine
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 201.1
[M+Na]+ 439.19268 209.9
[M-H]- 415.19618 203.9
[M+NH4]+ 434.23728 206.7
[M+K]+ 455.16662 198.9
[M+H-H2O]+ 399.20072 182.8
[M+HCOO]- 461.20166 205.7
[M+CH3COO]- 475.21731 206.3
[M+Na-2H]- 437.17813 195.5
[M]+ 416.20291 194.3
[M]- 416.20401 194.3
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.