CID 112374

Hexadecyl(sulfophenoxy)benzenesulfonic acid

Structural Information

Molecular Formula
C28H42O7S2
SMILES
CCCCCCCCCCCCCCCCC1=CC(=CC=C1)OC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H42O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-18-16-19-25(22-24)35-27-23-26(36(29,30)31)20-21-28(27)37(32,33)34/h16,18-23H,2-15,17H2,1H3,(H,29,30,31)(H,32,33,34)
InChIKey
XEFZJVIUYRSRFX-UHFFFAOYSA-N
Compound name
2-(3-hexadecylphenoxy)benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

554.2372 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.24448 232.8
[M+Na]+ 577.22642 234.1
[M-H]- 553.22992 233.7
[M+NH4]+ 572.27102 236.1
[M+K]+ 593.20036 226.4
[M+H-H2O]+ 537.23446 223.3
[M+HCOO]- 599.23540 237.9
[M+CH3COO]- 613.25105 241.6
[M+Na-2H]- 575.21187 231.2
[M]+ 554.23665 242.4
[M]- 554.23775 242.4
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