CID 10191081

Schembl36175

Structural Information

Molecular Formula
C28H44O6S2
SMILES
CCCCCCCCCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)S(=O)(=O)O)CCCCCCCCC
InChI
InChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKey
SGVGYKFWOFPROF-UHFFFAOYSA-N
Compound name
3,4-di(nonyl)naphthalene-1,2-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5607
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

literature stripe

Patent stripe

patents stripe