CID 3006213

(3e)-6-chloro-3-[[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]methylene]-2-(ethylamino)chroman-4-one

Structural Information

Molecular Formula
C25H18ClN5O6S2
SMILES
CCNC1/C(=C\NC2=CC3=C(C=C2)N=C(S3)SC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])/C(=O)C5=C(O1)C=CC(=C5)Cl
InChI
InChI=1S/C25H18ClN5O6S2/c1-2-27-24-17(23(32)16-9-13(26)3-7-20(16)37-24)12-28-14-4-6-18-22(10-14)39-25(29-18)38-21-8-5-15(30(33)34)11-19(21)31(35)36/h3-12,24,27-28H,2H2,1H3/b17-12-
InChIKey
YVQOFZAVTRYXBH-ATVHPVEESA-N
Compound name
(3E)-6-chloro-3-[[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]methylidene]-2-(ethylamino)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.0387 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.04598 228.8
[M+Na]+ 606.02792 230.3
[M-H]- 582.03142 237.3
[M+NH4]+ 601.07252 230.8
[M+K]+ 622.00186 215.9
[M+H-H2O]+ 566.03596 228.1
[M+HCOO]- 628.03690 235.2
[M+CH3COO]- 642.05255 243.6
[M+Na-2H]- 604.01337 236.2
[M]+ 583.03815 229.7
[M]- 583.03925 229.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.