CID 84704

N,n-dimethyl-n-(3-sulfopropyl)dodecan-1-aminium

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
8
Annotation Hits

102
References

17619
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

literature stripe

Patent stripe

patents stripe