CID 728410

80782-87-2

Structural Information

Molecular Formula
C16H13NO5S
SMILES
CC1=CC2=C(C=C1OCC(=O)OC)OC=C(C2=O)C3=CSC=N3
InChI
InChI=1S/C16H13NO5S/c1-9-3-10-14(4-13(9)22-6-15(18)20-2)21-5-11(16(10)19)12-7-23-8-17-12/h3-5,7-8H,6H2,1-2H3
InChIKey
KBTPBSJQZAFHSF-UHFFFAOYSA-N
Compound name
methyl 2-[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.05145 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05873 172.4
[M+Na]+ 354.04067 184.3
[M-H]- 330.04417 181.2
[M+NH4]+ 349.08527 187.6
[M+K]+ 370.01461 181.8
[M+H-H2O]+ 314.04871 165.4
[M+HCOO]- 376.04965 191.5
[M+CH3COO]- 390.06530 205.5
[M+Na-2H]- 352.02612 175.1
[M]+ 331.05090 183.3
[M]- 331.05200 183.3
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.