CID 6482103

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

Structural Information

Molecular Formula
C23H30N4S
SMILES
C1CCC(CC1)N2C(=NN=C2SCC#CCN3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C23H30N4S/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/h1,4-5,12-13,21H,2-3,6-9,14-19H2
InChIKey
XQWYNLLPILQCFZ-UHFFFAOYSA-N
Compound name
1-[4-[(4-cyclohexyl-5-phenyl-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

394.21912 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.22640 192.0
[M+Na]+ 417.20834 197.5
[M-H]- 393.21184 193.6
[M+NH4]+ 412.25294 197.8
[M+K]+ 433.18228 187.4
[M+H-H2O]+ 377.21638 173.6
[M+HCOO]- 439.21732 193.7
[M+CH3COO]- 453.23297 196.2
[M+Na-2H]- 415.19379 186.4
[M]+ 394.21857 180.4
[M]- 394.21967 180.4
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.