CID 84704

Dodecyldimethyl(3-sulfopropyl)azanium

Structural Information

Molecular Formula
C17H38NO3S
SMILES
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChI
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
InChIKey
IZWSFJTYBVKZNK-UHFFFAOYSA-O
Compound name
dodecyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

102
References

16405
Patents

336.25723 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.26451 182.5
[M+Na]+ 359.24645 185.1
[M-H]- 335.24995 181.3
[M+NH4]+ 354.29105 196.6
[M+K]+ 375.22039 176.1
[M+H-H2O]+ 319.25449 178.8
[M+HCOO]- 381.25543 195.9
[M+CH3COO]- 395.27108 206.8
[M+Na-2H]- 357.23190 185.7
[M]+ 336.25668 188.8
[M]- 336.25778 188.8
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.