CID 61353

Sodium 2-[methyl(1-oxododecyl)amino]ethanesulphonate

Structural Information

Molecular Formula
C15H31NO4S
SMILES
CCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChI
InChI=1S/C15H31NO4S/c1-3-4-5-6-7-8-9-10-11-12-15(17)16(2)13-14-21(18,19)20/h3-14H2,1-2H3,(H,18,19,20)
InChIKey
DABQDIXIAXPQFG-UHFFFAOYSA-N
Compound name
2-[dodecanoyl(methyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

3715
Patents

321.1974 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20468 179.5
[M+Na]+ 344.18662 182.2
[M-H]- 320.19012 178.2
[M+NH4]+ 339.23122 193.8
[M+K]+ 360.16056 179.9
[M+H-H2O]+ 304.19466 172.7
[M+HCOO]- 366.19560 193.8
[M+CH3COO]- 380.21125 209.4
[M+Na-2H]- 342.17207 177.9
[M]+ 321.19685 187.1
[M]- 321.19795 187.1
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