CID 3006217

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

Structural Information

Molecular Formula
C19H14Cl2N2O3S
SMILES
CCOC1/C(=C\NC2=NC3=C(S2)C=C(C=C3)Cl)/C(=O)C4=C(O1)C=CC(=C4)Cl
InChI
InChI=1S/C19H14Cl2N2O3S/c1-2-25-18-13(17(24)12-7-10(20)4-6-15(12)26-18)9-22-19-23-14-5-3-11(21)8-16(14)27-19/h3-9,18H,2H2,1H3,(H,22,23)/b13-9-
InChIKey
KJUITCGZDLVTAW-LCYFTJDESA-N
Compound name
(3E)-6-chloro-3-[[(6-chloro-1,3-benzothiazol-2-yl)amino]methylidene]-2-ethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.01022 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01750 194.5
[M+Na]+ 442.99944 206.7
[M-H]- 419.00294 202.7
[M+NH4]+ 438.04404 208.4
[M+K]+ 458.97338 200.0
[M+H-H2O]+ 403.00748 188.6
[M+HCOO]- 465.00842 201.3
[M+CH3COO]- 479.02407 205.1
[M+Na-2H]- 440.98489 195.8
[M]+ 420.00967 203.8
[M]- 420.01077 203.8
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.