CID 1906601

299950-48-4

Structural Information

Molecular Formula
C19H15NO5S2
SMILES
CCC1=CC2=C(C=C1OS(=O)(=O)C)OC=C(C2=O)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H15NO5S2/c1-3-11-8-12-16(9-15(11)25-27(2,22)23)24-10-13(18(12)21)19-20-14-6-4-5-7-17(14)26-19/h4-10H,3H2,1-2H3
InChIKey
XTDNQWUJXUFFCO-UHFFFAOYSA-N
Compound name
[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.03915 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.04643 191.3
[M+Na]+ 424.02837 204.5
[M-H]- 400.03187 200.6
[M+NH4]+ 419.07297 204.9
[M+K]+ 440.00231 199.9
[M+H-H2O]+ 384.03641 185.3
[M+HCOO]- 446.03735 203.6
[M+CH3COO]- 460.05300 203.0
[M+Na-2H]- 422.01382 196.0
[M]+ 401.03860 202.7
[M]- 401.03970 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.