CID 159864

Acetyltaurine

Structural Information

Molecular Formula
C4H9NO4S
SMILES
CC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)
InChIKey
CXJAAWRLVGAKDV-UHFFFAOYSA-N
Compound name
2-acetamidoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

449
Patents

167.02522 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.032496 131.3
[M+Na]+ 190.014438 138.5
[M-H]- 166.017944 130.5
[M+NH4]+ 185.059043 151.0
[M+K]+ 205.988378 137.3
[M+H-H2O]+ 150.022480 126.6
[M+HCOO]- 212.023421 148.5
[M+CH3COO]- 226.039071 173.1
[M+Na-2H]- 187.999886 135.3
[M]+ 167.02467142 133.4
[M]- 167.02576858 133.4
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