CID 110248

1,8-naphthalenedicarboxylic acid, 4-sulfo-, potassium sodium salt (1:1:2)

Structural Information

Molecular Formula
C12H8O7S
SMILES
C1=CC2=C(C=CC(=C2C(=C1)C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H8O7S/c13-11(14)7-3-1-2-6-9(20(17,18)19)5-4-8(10(6)7)12(15)16/h1-5H,(H,13,14)(H,15,16)(H,17,18,19)
InChIKey
LQPHYEYWJQRKNL-UHFFFAOYSA-N
Compound name
4-sulfonaphthalene-1,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

295.99908 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00636 159.4
[M+Na]+ 318.98830 169.1
[M+NH4]+ 314.03290 163.9
[M+K]+ 334.96224 165.7
[M-H]- 294.99180 156.9
[M+Na-2H]- 316.97375 161.7
[M]+ 295.99853 160.1
[M]- 295.99963 160.1
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

patents stripe