CID 6482094

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

Structural Information

Molecular Formula
C23H24N4S
SMILES
C1CCN(CC1)CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H24N4S/c1-4-12-20(13-5-1)22-24-25-23(27(22)21-14-6-2-7-15-21)28-19-11-10-18-26-16-8-3-9-17-26/h1-2,4-7,12-15H,3,8-9,16-19H2
InChIKey
ONDOHBMCZQKYOR-UHFFFAOYSA-N
Compound name
1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.17218 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17946 192.4
[M+Na]+ 411.16140 200.5
[M-H]- 387.16490 194.7
[M+NH4]+ 406.20600 198.4
[M+K]+ 427.13534 189.8
[M+H-H2O]+ 371.16944 173.9
[M+HCOO]- 433.17038 197.6
[M+CH3COO]- 447.18603 197.7
[M+Na-2H]- 409.14685 189.0
[M]+ 388.17163 184.2
[M]- 388.17273 184.2
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.