CID 6482102

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

Structural Information

Molecular Formula
C23H25N5S
SMILES
CN1CCN(CC1)CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H25N5S/c1-26-15-17-27(18-16-26)14-8-9-19-29-23-25-24-22(20-10-4-2-5-11-20)28(23)21-12-6-3-7-13-21/h2-7,10-13H,14-19H2,1H3
InChIKey
AXTSKGGKJBBJDG-UHFFFAOYSA-N
Compound name
1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.18307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19035 194.2
[M+Na]+ 426.17229 202.6
[M-H]- 402.17579 195.3
[M+NH4]+ 421.21689 198.5
[M+K]+ 442.14623 192.1
[M+H-H2O]+ 386.18033 175.1
[M+HCOO]- 448.18127 198.0
[M+CH3COO]- 462.19692 199.1
[M+Na-2H]- 424.15774 190.1
[M]+ 403.18252 186.6
[M]- 403.18362 186.6
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.