CID 388153

Nsc682717

Structural Information

Molecular Formula
C18H14O5S
SMILES
CC1(C(C2=C(O1)C=CC3=C2OC(=CC3=O)C4=CC=CS4)C(=O)O)C
InChI
InChI=1S/C18H14O5S/c1-18(2)15(17(20)21)14-11(23-18)6-5-9-10(19)8-12(22-16(9)14)13-4-3-7-24-13/h3-8,15H,1-2H3,(H,20,21)
InChIKey
ROQKYDLEJOFAOM-UHFFFAOYSA-N
Compound name
8,8-dimethyl-4-oxo-2-thiophen-2-yl-9H-furo[2,3-h]chromene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.05618 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06346 174.9
[M+Na]+ 365.04540 187.8
[M-H]- 341.04890 185.8
[M+NH4]+ 360.09000 194.1
[M+K]+ 381.01934 185.7
[M+H-H2O]+ 325.05344 171.8
[M+HCOO]- 387.05438 191.5
[M+CH3COO]- 401.07003 188.7
[M+Na-2H]- 363.03085 177.5
[M]+ 342.05563 184.5
[M]- 342.05673 184.5
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.