CID 173945

Einecs 264-317-8

Structural Information

Molecular Formula
C28H44O6S2
SMILES
CC(C)CCCCCCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)S(=O)(=O)O)CCCCCCC(C)C
InChI
InChI=1S/C28H44O6S2/c1-21(2)15-9-5-7-11-17-23-24-18-13-14-20-26(24)28(36(32,33)34)27(35(29,30)31)25(23)19-12-8-6-10-16-22(3)4/h13-14,18,20-22H,5-12,15-17,19H2,1-4H3,(H,29,30,31)(H,32,33,34)
InChIKey
MAMWGBUITWJYKH-UHFFFAOYSA-N
Compound name
3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

540.25793 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26521 230.4
[M+Na]+ 563.24715 236.7
[M+NH4]+ 558.29175 233.0
[M+K]+ 579.22109 228.5
[M-H]- 539.25065 227.7
[M+Na-2H]- 561.23260 229.5
[M]+ 540.25738 231.2
[M]- 540.25848 231.2
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

No patent data available for this compound.