CID 6482098

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

Structural Information

Molecular Formula
C24H26N4S
SMILES
CC1CCCCN1CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H26N4S/c1-20-12-8-9-17-27(20)18-10-11-19-29-24-26-25-23(21-13-4-2-5-14-21)28(24)22-15-6-3-7-16-22/h2-7,13-16,20H,8-9,12,17-19H2,1H3
InChIKey
QZHMRHUIEOSCGA-UHFFFAOYSA-N
Compound name
1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1878 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19508 196.8
[M+Na]+ 425.17702 205.2
[M-H]- 401.18052 199.4
[M+NH4]+ 420.22162 202.6
[M+K]+ 441.15096 194.4
[M+H-H2O]+ 385.18506 178.4
[M+HCOO]- 447.18600 201.7
[M+CH3COO]- 461.20165 202.1
[M+Na-2H]- 423.16247 192.3
[M]+ 402.18725 189.3
[M]- 402.18835 189.3
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.