CID 3000731

Alpha-benzoyl-p-(2-mercapto-6-benzothiazolylsulfamyl)acetanilide

Structural Information

Molecular Formula
C22H17N3O4S3
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)NC(=S)S4
InChI
InChI=1S/C22H17N3O4S3/c26-19(14-4-2-1-3-5-14)13-21(27)23-15-6-9-17(10-7-15)32(28,29)25-16-8-11-18-20(12-16)31-22(30)24-18/h1-12,25H,13H2,(H,23,27)(H,24,30)
InChIKey
DUUPXVNAJQXFER-UHFFFAOYSA-N
Compound name
3-oxo-3-phenyl-N-[4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.03812 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.04540 209.1
[M+Na]+ 506.02734 216.6
[M-H]- 482.03084 215.6
[M+NH4]+ 501.07194 216.9
[M+K]+ 522.00128 206.8
[M+H-H2O]+ 466.03538 202.4
[M+HCOO]- 528.03632 215.5
[M+CH3COO]- 542.05197 215.8
[M+Na-2H]- 504.01279 213.4
[M]+ 483.03757 211.2
[M]- 483.03867 211.2
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.