CID 6482109

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

Structural Information

Molecular Formula
C24H32N4S
SMILES
C1CCCN(CC1)CC#CCSC2=NN=C(N2C3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C24H32N4S/c1-2-10-18-27(17-9-1)19-11-12-20-29-24-26-25-23(21-13-5-3-6-14-21)28(24)22-15-7-4-8-16-22/h3,5-6,13-14,22H,1-2,4,7-10,15-20H2
InChIKey
XJMSMOLMKUHPHW-UHFFFAOYSA-N
Compound name
1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.23477 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.24205 197.6
[M+Na]+ 431.22399 201.4
[M-H]- 407.22749 200.0
[M+NH4]+ 426.26859 202.2
[M+K]+ 447.19793 195.0
[M+H-H2O]+ 391.23203 178.5
[M+HCOO]- 453.23297 199.0
[M+CH3COO]- 467.24862 200.9
[M+Na-2H]- 429.20944 190.9
[M]+ 408.23422 183.9
[M]- 408.23532 183.9
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.