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 203.7
[M+Na]+ 461.14404 212.4
[M-H]- 437.14754 209.7
[M+NH4]+ 456.18864 212.2
[M+K]+ 477.11798 203.0
[M+H-H2O]+ 421.15208 194.4
[M+HCOO]- 483.15302 213.7
[M+CH3COO]- 497.16867 231.0
[M+Na-2H]- 459.12949 199.0
[M]+ 438.15427 209.4
[M]- 438.15537 209.4
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.