CID 104070

Einecs 257-647-9

Structural Information

Molecular Formula
C12H6O6S
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3=O)S(=O)(=O)O
InChI
InChI=1S/C12H6O6S/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11/h1-5H,(H,15,16,17)
InChIKey
HOMQUHGCYPKWEY-UHFFFAOYSA-N
Compound name
2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

227
Patents

277.9885 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.99578 152.6
[M+Na]+ 300.97772 163.1
[M-H]- 276.98122 157.4
[M+NH4]+ 296.02232 169.6
[M+K]+ 316.95166 161.0
[M+H-H2O]+ 260.98576 147.4
[M+HCOO]- 322.98670 165.9
[M+CH3COO]- 337.00235 194.0
[M+Na-2H]- 298.96317 161.2
[M]+ 277.98795 158.4
[M]- 277.98905 158.4
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