CID 454181

16574-28-0

Structural Information

Molecular Formula
C14H12O10S2
SMILES
CC(=O)OC1=CC(=CC2=CC(=CC(=C21)OC(=O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H12O10S2/c1-7(15)23-12-5-10(25(17,18)19)3-9-4-11(26(20,21)22)6-13(14(9)12)24-8(2)16/h3-6H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKey
GFDULYUMFINPJB-UHFFFAOYSA-N
Compound name
4,5-diacetyloxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.98718 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.99446 180.8
[M+Na]+ 426.97640 187.4
[M-H]- 402.97990 181.9
[M+NH4]+ 422.02100 190.8
[M+K]+ 442.95034 185.0
[M+H-H2O]+ 386.98444 175.1
[M+HCOO]- 448.98538 187.3
[M+CH3COO]- 463.00103 210.8
[M+Na-2H]- 424.96185 185.5
[M]+ 403.98663 189.6
[M]- 403.98773 189.6
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

No patent data available for this compound.