CID 4072204

N-(hexadecyl)-n-(4-sulfobutyl)-m-toluidine

Structural Information

Molecular Formula
C27H49NO3S
SMILES
CCCCCCCCCCCCCCCCN(CCCCS(=O)(=O)O)C1=CC=CC(=C1)C
InChI
InChI=1S/C27H49NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-28(23-17-18-24-32(29,30)31)27-21-19-20-26(2)25-27/h19-21,25H,3-18,22-24H2,1-2H3,(H,29,30,31)
InChIKey
VCSYHGZXESZFAE-UHFFFAOYSA-N
Compound name
4-(N-hexadecyl-3-methylanilino)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.34332 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.35060 222.1
[M+Na]+ 490.33254 221.9
[M-H]- 466.33604 222.5
[M+NH4]+ 485.37714 230.5
[M+K]+ 506.30648 215.9
[M+H-H2O]+ 450.34058 212.7
[M+HCOO]- 512.34152 234.7
[M+CH3COO]- 526.35717 240.1
[M+Na-2H]- 488.31799 217.9
[M]+ 467.34277 231.9
[M]- 467.34387 231.9
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.