CID 1609460

477330-85-1

Structural Information

Molecular Formula
C19H17N3O3S3
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3
InChI
InChI=1S/C19H17N3O3S3/c1-25-17(24)14-7-9-15(10-8-14)20-16(23)12-27-19-22-21-18(28-19)26-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,23)
InChIKey
QGEXZSPJZYTYES-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0432 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.05048 188.9
[M+Na]+ 454.03242 199.4
[M+NH4]+ 449.07702 195.5
[M+K]+ 470.00636 189.7
[M-H]- 430.03592 193.3
[M+Na-2H]- 452.01787 195.7
[M]+ 431.04265 192.8
[M]- 431.04375 192.8
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.