CID 388156

Nsc682720

Structural Information

Molecular Formula
C16H12O5S
SMILES
COC1=C(OC2=C(C=CC=C2C1=O)CC(=O)O)C3=CC=CS3
InChI
InChI=1S/C16H12O5S/c1-20-16-13(19)10-5-2-4-9(8-12(17)18)14(10)21-15(16)11-6-3-7-22-11/h2-7H,8H2,1H3,(H,17,18)
InChIKey
FSAOWBYNKJTYNX-UHFFFAOYSA-N
Compound name
2-(3-methoxy-4-oxo-2-thiophen-2-ylchromen-8-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.04056 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04784 168.1
[M+Na]+ 339.02978 179.4
[M-H]- 315.03328 176.9
[M+NH4]+ 334.07438 184.4
[M+K]+ 355.00372 176.3
[M+H-H2O]+ 299.03782 162.2
[M+HCOO]- 361.03876 186.9
[M+CH3COO]- 375.05441 201.2
[M+Na-2H]- 337.01523 170.7
[M]+ 316.04001 176.8
[M]- 316.04111 176.8
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.