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
2
Annotation Hits

0
References

183
Patents

540.25793 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26521 229.9
[M+Na]+ 563.24715 232.1
[M-H]- 539.25065 228.5
[M+NH4]+ 558.29175 235.4
[M+K]+ 579.22109 224.1
[M+H-H2O]+ 523.25519 221.9
[M+HCOO]- 585.25613 232.9
[M+CH3COO]- 599.27178 242.6
[M+Na-2H]- 561.23260 228.5
[M]+ 540.25738 240.3
[M]- 540.25848 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