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]+ 464.10973 207.5
[M+Na]+ 486.09167 215.3
[M-H]- 462.09517 216.7
[M+NH4]+ 481.13627 217.3
[M+K]+ 502.06561 207.3
[M+H-H2O]+ 446.09971 198.9
[M+HCOO]- 508.10065 221.2
[M+CH3COO]- 522.11630 215.9
[M+Na-2H]- 484.07712 208.3
[M]+ 463.10190 213.3
[M]- 463.10300 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.