CID 2883209

N-(3-methylphenyl)-2-[(3-{[2-oxo-2-(3-toluidino)ethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C20H20N4O2S3
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NSC(=N2)SCC(=O)NC3=CC=CC(=C3)C
InChI
InChI=1S/C20H20N4O2S3/c1-13-5-3-7-15(9-13)21-17(25)11-27-19-23-20(29-24-19)28-12-18(26)22-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKey
IPTOQFNKYVTZOB-UHFFFAOYSA-N
Compound name
2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.07483 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.08211 197.7
[M+Na]+ 467.06405 204.6
[M-H]- 443.06755 203.6
[M+NH4]+ 462.10865 206.3
[M+K]+ 483.03799 195.3
[M+H-H2O]+ 427.07209 189.6
[M+HCOO]- 489.07303 204.4
[M+CH3COO]- 503.08868 205.0
[M+Na-2H]- 465.04950 196.6
[M]+ 444.07428 200.6
[M]- 444.07538 200.6
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.