CID 1588975

Methyl 4-{[({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate

Structural Information

Molecular Formula
C19H16ClN3O3S3
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H16ClN3O3S3/c1-26-17(25)13-4-8-15(9-5-13)21-16(24)11-28-19-23-22-18(29-19)27-10-12-2-6-14(20)7-3-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKey
WKUCWIRUACXDCR-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.00424 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.01152 199.4
[M+Na]+ 487.99346 207.6
[M-H]- 463.99696 206.0
[M+NH4]+ 483.03806 208.4
[M+K]+ 503.96740 198.7
[M+H-H2O]+ 448.00150 192.7
[M+HCOO]- 510.00244 201.6
[M+CH3COO]- 524.01809 207.2
[M+Na-2H]- 485.97891 197.6
[M]+ 465.00369 205.9
[M]- 465.00479 205.9
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.