CID 6482105

N-butyl-4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-n-methyl-but-2-yn-1-amine

Structural Information

Molecular Formula
C23H32N4S
SMILES
CCCCN(C)CC#CCSC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C23H32N4S/c1-3-4-17-26(2)18-11-12-19-28-23-25-24-22(20-13-7-5-8-14-20)27(23)21-15-9-6-10-16-21/h5,7-8,13-14,21H,3-4,6,9-10,15-19H2,1-2H3
InChIKey
NGPJPMQPSKZWLX-UHFFFAOYSA-N
Compound name
N-butyl-4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylbut-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.23477 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.24205 195.5
[M+Na]+ 419.22399 201.4
[M-H]- 395.22749 197.9
[M+NH4]+ 414.26859 203.5
[M+K]+ 435.19793 193.5
[M+H-H2O]+ 379.23203 177.9
[M+HCOO]- 441.23297 202.2
[M+CH3COO]- 455.24862 201.0
[M+Na-2H]- 417.20944 190.7
[M]+ 396.23422 190.1
[M]- 396.23532 190.1
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.