CID 108907

Naphthalenedisulfonic acid, dinonyl-

Structural Information

Molecular Formula
C28H44O6S2
SMILES
CCCCCCCCCC1=C2C(=CC(=CC2=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)CCCCCCCCC
InChI
InChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-20-27(36(32,33)34)26-22-25(35(29,30)31)21-24(28(23)26)18-16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKey
XWNWPUWXRCLVEG-UHFFFAOYSA-N
Compound name
4,5-di(nonyl)naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

521
Patents

540.25793 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.265206 229.9
[M+Na]+ 563.247148 232.1
[M-H]- 539.250654 228.5
[M+NH4]+ 558.291753 235.4
[M+K]+ 579.221088 224.1
[M+H-H2O]+ 523.255190 221.9
[M+HCOO]- 585.256131 232.9
[M+CH3COO]- 599.271781 242.6
[M+Na-2H]- 561.232596 228.5
[M]+ 540.25738142 240.3
[M]- 540.25847858 240.3
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