CID 91399

Naphthalenesulfonic acid, dinonyl-

Structural Information

Molecular Formula
C28H44O3S
SMILES
CCCCCCCCCC1=CC=CC2=CC(=CC(=C21)CCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-18-24-20-17-21-26-23-27(32(29,30)31)22-25(28(24)26)19-16-14-12-10-8-6-4-2/h17,20-23H,3-16,18-19H2,1-2H3,(H,29,30,31)
InChIKey
ANYJSVKEVRJWRW-UHFFFAOYSA-N
Compound name
4,5-di(nonyl)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

219
Patents

460.30112 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.30840 218.3
[M+Na]+ 483.29034 221.4
[M-H]- 459.29384 219.0
[M+NH4]+ 478.33494 228.1
[M+K]+ 499.26428 213.7
[M+H-H2O]+ 443.29838 209.9
[M+HCOO]- 505.29932 228.9
[M+CH3COO]- 519.31497 234.8
[M+Na-2H]- 481.27579 215.8
[M]+ 460.30057 227.5
[M]- 460.30167 227.5
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