CID 3333288

540498-28-0

Structural Information

Molecular Formula
C24H28N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=C(C=C(C=C3C)C)C
InChI
InChI=1S/C24H28N4OS2/c1-6-11-28-21(14-30-20-9-7-16(2)8-10-20)26-27-24(28)31-15-22(29)25-23-18(4)12-17(3)13-19(23)5/h6-10,12-13H,1,11,14-15H2,2-5H3,(H,25,29)
InChIKey
GUQWHBJHKNIPBX-UHFFFAOYSA-N
Compound name
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.17044 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.17772 208.0
[M+Na]+ 475.15966 216.9
[M-H]- 451.16316 214.1
[M+NH4]+ 470.20426 216.2
[M+K]+ 491.13360 207.4
[M+H-H2O]+ 435.16770 198.7
[M+HCOO]- 497.16864 217.5
[M+CH3COO]- 511.18429 235.0
[M+Na-2H]- 473.14511 202.2
[M]+ 452.16989 214.4
[M]- 452.17099 214.4
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.