CID 461017

Naphth-1,5diso3 and 2,7diso3 deriv.

Structural Information

Molecular Formula
C20H14O12S4
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)OC3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C20H14O12S4/c21-33(22,23)13-7-8-15-12(9-13)10-14(34(24,25)26)11-18(15)32-36(30,31)20-6-2-3-16-17(20)4-1-5-19(16)35(27,28)29/h1-11H,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
SYEOQZBXVFRPJR-UHFFFAOYSA-N
Compound name
4-(5-sulfonaphthalen-1-yl)sulfonyloxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.9368 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.94408 226.7
[M+Na]+ 596.92602 230.6
[M-H]- 572.92952 226.0
[M+NH4]+ 591.97062 227.9
[M+K]+ 612.89996 224.1
[M+H-H2O]+ 556.93406 220.0
[M+HCOO]- 618.93500 221.9
[M+CH3COO]- 632.95065 234.7
[M+Na-2H]- 594.91147 243.7
[M]+ 573.93625 231.4
[M]- 573.93735 231.4
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.