CID 980797

222715-98-2

Structural Information

Molecular Formula
C20H15NO4S
SMILES
CCC1=CC2=C(C=C1OC(=O)C)OC=C(C2=O)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H15NO4S/c1-3-12-8-13-17(9-16(12)25-11(2)22)24-10-14(19(13)23)20-21-15-6-4-5-7-18(15)26-20/h4-10H,3H2,1-2H3
InChIKey
TVGLQJDNISRITO-UHFFFAOYSA-N
Compound name
[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

365.07217 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07945 183.9
[M+Na]+ 388.06139 196.4
[M-H]- 364.06489 193.6
[M+NH4]+ 383.10599 198.8
[M+K]+ 404.03533 192.2
[M+H-H2O]+ 348.06943 176.6
[M+HCOO]- 410.07037 201.1
[M+CH3COO]- 424.08602 196.4
[M+Na-2H]- 386.04684 186.7
[M]+ 365.07162 193.9
[M]- 365.07272 193.9
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.