CID 3349204

540775-01-7

Structural Information

Molecular Formula
C22H24N4O2S2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=CC(=CC=C3)OC
InChI
InChI=1S/C22H24N4O2S2/c1-4-12-26-20(14-29-19-10-8-16(2)9-11-19)24-25-22(26)30-15-21(27)23-17-6-5-7-18(13-17)28-3/h4-11,13H,1,12,14-15H2,2-3H3,(H,23,27)
InChIKey
HWOQMAGDYDGPDX-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-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

440.13406 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.14134 202.5
[M+Na]+ 463.12328 210.5
[M-H]- 439.12678 208.4
[M+NH4]+ 458.16788 210.6
[M+K]+ 479.09722 202.0
[M+H-H2O]+ 423.13132 193.1
[M+HCOO]- 485.13226 213.1
[M+CH3COO]- 499.14791 229.0
[M+Na-2H]- 461.10873 199.3
[M]+ 440.13351 208.7
[M]- 440.13461 208.7
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.