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 195.0
[M+Na]+ 454.03242 202.2
[M-H]- 430.03592 201.0
[M+NH4]+ 449.07702 204.1
[M+K]+ 470.00636 194.0
[M+H-H2O]+ 414.04046 187.1
[M+HCOO]- 476.04140 201.5
[M+CH3COO]- 490.05705 202.8
[M+Na-2H]- 452.01787 193.9
[M]+ 431.04265 199.1
[M]- 431.04375 199.1
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.