CID 395989

1032-98-0

Structural Information

Molecular Formula
C16H9NO2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C16H9NO2S/c18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15/h1-9H
InChIKey
KMZRPGPWSFZJLB-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

493
Patents

279.0354 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04268 158.2
[M+Na]+ 302.02462 171.8
[M-H]- 278.02812 167.9
[M+NH4]+ 297.06922 176.6
[M+K]+ 317.99856 167.0
[M+H-H2O]+ 262.03266 151.6
[M+HCOO]- 324.03360 177.6
[M+CH3COO]- 338.04925 172.5
[M+Na-2H]- 300.01007 165.2
[M]+ 279.03485 164.8
[M]- 279.03595 164.8
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

patents stripe