CID 112696

Einecs 264-325-1

Structural Information

Molecular Formula
C24H41NO5S
SMILES
CCCCCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)NS(=O)(=O)CCCC
InChI
InChI=1S/C24H41NO5S/c1-3-5-7-8-9-10-11-12-13-14-15-23(24(26)27)30-22-18-16-21(17-19-22)25-31(28,29)20-6-4-2/h16-19,23,25H,3-15,20H2,1-2H3,(H,26,27)
InChIKey
VBTORCSBKALMIO-UHFFFAOYSA-N
Compound name
2-[4-(butylsulfonylamino)phenoxy]tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

455.27054 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.27782 214.1
[M+Na]+ 478.25976 214.1
[M-H]- 454.26326 213.5
[M+NH4]+ 473.30436 221.7
[M+K]+ 494.23370 209.2
[M+H-H2O]+ 438.26780 205.2
[M+HCOO]- 500.26874 225.7
[M+CH3COO]- 514.28439 233.0
[M+Na-2H]- 476.24521 210.4
[M]+ 455.26999 222.3
[M]- 455.27109 222.3
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