CID 1386415

499103-87-6

Structural Information

Molecular Formula
C20H21N3O2S3
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)OC
InChI
InChI=1S/C20H21N3O2S3/c1-3-14-4-8-16(9-5-14)21-18(24)13-27-20-23-22-19(28-20)26-12-15-6-10-17(25-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,21,24)
InChIKey
ZLTVBJDHOQKPCA-UHFFFAOYSA-N
Compound name
N-(4-ethylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0796 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08688 194.7
[M+Na]+ 454.06882 202.7
[M-H]- 430.07232 200.8
[M+NH4]+ 449.11342 204.4
[M+K]+ 470.04276 193.7
[M+H-H2O]+ 414.07686 186.7
[M+HCOO]- 476.07780 201.5
[M+CH3COO]- 490.09345 202.8
[M+Na-2H]- 452.05427 193.0
[M]+ 431.07905 199.5
[M]- 431.08015 199.5
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.