CID 112691

63512-58-3

Structural Information

Molecular Formula
C25H42O6S
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(CC)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H42O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(31-23(4-2)25(26)27)18-19-24(21)32(28,29)30/h18-20,23H,3-17H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKey
BMTHSYMGDTZVLF-UHFFFAOYSA-N
Compound name
2-(3-pentadecyl-4-sulfophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.2702 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.27748 217.0
[M+Na]+ 493.25942 217.7
[M-H]- 469.26292 215.3
[M+NH4]+ 488.30402 223.9
[M+K]+ 509.23336 212.6
[M+H-H2O]+ 453.26746 208.8
[M+HCOO]- 515.26840 226.0
[M+CH3COO]- 529.28405 231.7
[M+Na-2H]- 491.24487 211.6
[M]+ 470.26965 226.4
[M]- 470.27075 226.4
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

No patent data available for this compound.