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]+ 450.09408 203.5
[M+Na]+ 472.07602 211.8
[M-H]- 448.07952 212.9
[M+NH4]+ 467.12062 214.0
[M+K]+ 488.04996 204.0
[M+H-H2O]+ 432.08406 195.2
[M+HCOO]- 494.08500 217.5
[M+CH3COO]- 508.10065 212.4
[M+Na-2H]- 470.06147 204.7
[M]+ 449.08625 209.0
[M]- 449.08735 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.