CID 3848186

2-[(4-allyl-5-{[(4-methylphenyl)sulfanyl]methyl}-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(2,6-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C23H26N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=C(C=CC=C3C)C
InChI
InChI=1S/C23H26N4OS2/c1-5-13-27-20(14-29-19-11-9-16(2)10-12-19)25-26-23(27)30-15-21(28)24-22-17(3)7-6-8-18(22)4/h5-12H,1,13-15H2,2-4H3,(H,24,28)
InChIKey
ODWJMLVLFSNEIS-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-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

438.15482 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16210 204.8
[M+Na]+ 461.14404 217.7
[M+NH4]+ 456.18864 211.1
[M+K]+ 477.11798 207.3
[M-H]- 437.14754 209.7
[M+Na-2H]- 459.12949 211.2
[M]+ 438.15427 209.0
[M]- 438.15537 209.0
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.