CID 3858368

539810-37-2

Structural Information

Molecular Formula
C26H26N4O3S2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=CC(=C4)OC)OC
InChI
InChI=1S/C26H26N4O3S2/c1-18-9-12-21(13-10-18)34-16-24-28-29-26(30(24)19-7-5-4-6-8-19)35-17-25(31)27-22-15-20(32-2)11-14-23(22)33-3/h4-15H,16-17H2,1-3H3,(H,27,31)
InChIKey
XEXRDFXGYNSZSC-UHFFFAOYSA-N
Compound name
N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.14462 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.15190 216.6
[M+Na]+ 529.13384 230.8
[M+NH4]+ 524.17844 222.7
[M+K]+ 545.10778 220.6
[M-H]- 505.13734 223.5
[M+Na-2H]- 527.11929 225.9
[M]+ 506.14407 221.6
[M]- 506.14517 221.6
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.