CID 3709654

2-[(4-allyl-5-{[(4-methylphenyl)sulfanyl]methyl}-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(2-methylphenyl)acetamide

Structural Information

Molecular Formula
C22H24N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3C
InChI
InChI=1S/C22H24N4OS2/c1-4-13-26-20(14-28-18-11-9-16(2)10-12-18)24-25-22(26)29-15-21(27)23-19-8-6-5-7-17(19)3/h4-12H,1,13-15H2,2-3H3,(H,23,27)
InChIKey
KHZKQMFSLVBTRM-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13916 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14644 199.4
[M+Na]+ 447.12838 212.2
[M+NH4]+ 442.17298 205.9
[M+K]+ 463.10232 201.8
[M-H]- 423.13188 204.3
[M+Na-2H]- 445.11383 206.3
[M]+ 424.13861 203.5
[M]- 424.13971 203.5
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.