CID 9579180

3-[(e)-(4-chloro-1,3-benzothiazol-2-yl)iminomethyl]-6-methyl-chromen-4-one

Structural Information

Molecular Formula
C18H11ClN2O2S
SMILES
CC1=CC2=C(C=C1)OC=C(C2=O)/C=N/C3=NC4=C(S3)C=CC=C4Cl
InChI
InChI=1S/C18H11ClN2O2S/c1-10-5-6-14-12(7-10)17(22)11(9-23-14)8-20-18-21-16-13(19)3-2-4-15(16)24-18/h2-9H,1H3/b20-8+
InChIKey
LPKWPJRPFQBOLA-DNTJNYDQSA-N
Compound name
3-[(E)-(4-chloro-1,3-benzothiazol-2-yl)iminomethyl]-6-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.02298 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.03026 180.2
[M+Na]+ 377.01220 194.8
[M-H]- 353.01570 191.1
[M+NH4]+ 372.05680 197.1
[M+K]+ 392.98614 188.5
[M+H-H2O]+ 337.02024 173.3
[M+HCOO]- 399.02118 196.6
[M+CH3COO]- 413.03683 193.7
[M+Na-2H]- 374.99765 185.0
[M]+ 354.02243 190.7
[M]- 354.02353 190.7
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.