CID 129659

2h-1-benzopyran-2-one, 7-(sulfooxy)-

Structural Information

Molecular Formula
C9H6O6S
SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)O
InChI
InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)
InChIKey
LJOOSFYJELZGMR-UHFFFAOYSA-N
Compound name
(2-oxochromen-7-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

138
Patents

241.98851 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.99579 142.7
[M+Na]+ 264.97773 153.5
[M-H]- 240.98123 147.8
[M+NH4]+ 260.02233 159.9
[M+K]+ 280.95167 152.2
[M+H-H2O]+ 224.98577 137.4
[M+HCOO]- 286.98671 160.0
[M+CH3COO]- 301.00236 183.3
[M+Na-2H]- 262.96318 151.8
[M]+ 241.98796 149.3
[M]- 241.98906 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe