CID 5465366

Nsc646851

Structural Information

Molecular Formula
C15H12O8S
SMILES
CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)OS(=O)(=O)O
InChI
InChI=1S/C15H12O8S/c1-7-3-10(16)14-11(17)5-8-4-9(21-2)6-12(23-24(18,19)20)13(8)15(14)22-7/h3-6,17H,1-2H3,(H,18,19,20)
InChIKey
VNCBXISCBOHKSC-UHFFFAOYSA-N
Compound name
(5-hydroxy-8-methoxy-2-methyl-4-oxobenzo[h]chromen-10-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0253 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03258 170.9
[M+Na]+ 375.01452 183.1
[M-H]- 351.01802 176.2
[M+NH4]+ 370.05912 184.3
[M+K]+ 390.98846 181.4
[M+H-H2O]+ 335.02256 164.6
[M+HCOO]- 397.02350 185.8
[M+CH3COO]- 411.03915 207.0
[M+Na-2H]- 372.99997 179.0
[M]+ 352.02475 182.4
[M]- 352.02585 182.4
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.