CID 55795

Brn 4602007

Structural Information

Molecular Formula
C24H21N3O3S2
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NCN3C4=CC=CC=C4SC3=S
InChI
InChI=1S/C24H21N3O3S2/c1-2-30-23(29)16-10-12-18(13-11-16)26-22(28)17-6-5-7-19(14-17)25-15-27-20-8-3-4-9-21(20)32-24(27)31/h3-14,25H,2,15H2,1H3,(H,26,28)
InChIKey
FACSESZSPKMHEI-UHFFFAOYSA-N
Compound name
ethyl 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

463.10245 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.109726 207.5
[M+Na]+ 486.091668 215.3
[M-H]- 462.095174 216.7
[M+NH4]+ 481.136273 217.3
[M+K]+ 502.065608 207.3
[M+H-H2O]+ 446.099710 198.9
[M+HCOO]- 508.100651 221.2
[M+CH3COO]- 522.116301 215.9
[M+Na-2H]- 484.077116 208.3
[M]+ 463.10190142 213.3
[M]- 463.10299858 213.3
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.