CID 61353

4337-75-1

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
2
Annotation Hits

3
References

3595
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 179.9
[M+Na]+ 344.18662 184.7
[M+NH4]+ 339.23122 183.8
[M+K]+ 360.16056 178.8
[M-H]- 320.19012 176.5
[M+Na-2H]- 342.17207 178.6
[M]+ 321.19685 179.5
[M]- 321.19795 179.5
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