CID 55794

Brn 4600110

Structural Information

Molecular Formula
C23H19N3O3S2
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4SC3=S
InChI
InChI=1S/C23H19N3O3S2/c1-29-22(28)15-9-11-17(12-10-15)25-21(27)16-5-4-6-18(13-16)24-14-26-19-7-2-3-8-20(19)31-23(26)30/h2-13,24H,14H2,1H3,(H,25,27)
InChIKey
PLUHRVFDQXXMGN-UHFFFAOYSA-N
Compound name
methyl 4-[[3-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.0868 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.094076 203.5
[M+Na]+ 472.076018 211.8
[M-H]- 448.079524 212.9
[M+NH4]+ 467.120623 214.0
[M+K]+ 488.049958 204.0
[M+H-H2O]+ 432.084060 195.2
[M+HCOO]- 494.085001 217.5
[M+CH3COO]- 508.100651 212.4
[M+Na-2H]- 470.061466 204.7
[M]+ 449.08625142 209.0
[M]- 449.08734858 209.0
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.