CID 1980066

577999-56-5

Structural Information

Molecular Formula
C20H21N3O4S3
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=C(C=C(C=C3)OC)OC
InChI
InChI=1S/C20H21N3O4S3/c1-25-14-6-4-13(5-7-14)11-28-19-22-23-20(30-19)29-12-18(24)21-16-9-8-15(26-2)10-17(16)27-3/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKey
ORPATRGLCJROIQ-UHFFFAOYSA-N
Compound name
N-(2,4-dimethoxyphenyl)-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

463.06943 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.07671 201.5
[M+Na]+ 486.05865 209.2
[M-H]- 462.06215 207.7
[M+NH4]+ 481.10325 209.7
[M+K]+ 502.03259 201.3
[M+H-H2O]+ 446.06669 193.4
[M+HCOO]- 508.06763 208.6
[M+CH3COO]- 522.08328 229.5
[M+Na-2H]- 484.04410 200.0
[M]+ 463.06888 209.1
[M]- 463.06998 209.1
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.