CID 2805096

Ccg-49506

Structural Information

Molecular Formula
C22H22N2O4S3
SMILES
CC(=O)C1=CC(=C(C=C1)OC)CSC2=NSC(=N2)SCC3=C(C=CC(=C3)C(=O)C)OC
InChI
InChI=1S/C22H22N2O4S3/c1-13(25)15-5-7-19(27-3)17(9-15)11-29-21-23-22(31-24-21)30-12-18-10-16(14(2)26)6-8-20(18)28-4/h5-10H,11-12H2,1-4H3
InChIKey
HWDYVBDILRNQDK-UHFFFAOYSA-N
Compound name
1-[3-[[5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

474.07416 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.081436 206.5
[M+Na]+ 497.063378 214.6
[M-H]- 473.066884 213.0
[M+NH4]+ 492.107983 214.6
[M+K]+ 513.037318 206.8
[M+H-H2O]+ 457.071420 198.8
[M+HCOO]- 519.072361 211.1
[M+CH3COO]- 533.088011 232.1
[M+Na-2H]- 495.048826 201.6
[M]+ 474.07361142 214.8
[M]- 474.07470858 214.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.