CID 172428

69834-23-7

Structural Information

Molecular Formula
C24H34O7S2
SMILES
CCCCCCCCCCCCC1=C(C=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)33(28,29)30)31-21-13-16-23(17-14-21)32(25,26)27/h13-19H,2-12H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKey
VHPYFVGYHUYYCU-UHFFFAOYSA-N
Compound name
2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.1746 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.18188 217.3
[M+Na]+ 521.16382 220.5
[M-H]- 497.16732 219.1
[M+NH4]+ 516.20842 222.9
[M+K]+ 537.13776 213.4
[M+H-H2O]+ 481.17186 208.6
[M+HCOO]- 543.17280 223.6
[M+CH3COO]- 557.18845 230.4
[M+Na-2H]- 519.14927 217.2
[M]+ 498.17405 225.7
[M]- 498.17515 225.7
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.