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

77
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 157.2
[M+Na]+ 318.98830 165.4
[M-H]- 294.99180 158.3
[M+NH4]+ 314.03290 171.5
[M+K]+ 334.96224 162.2
[M+H-H2O]+ 278.99634 152.2
[M+HCOO]- 340.99728 169.3
[M+CH3COO]- 355.01293 192.2
[M+Na-2H]- 316.97375 160.9
[M]+ 295.99853 160.6
[M]- 295.99963 160.6
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