CID 7882

N-methyltaurine

Structural Information

Molecular Formula
C3H9NO3S
SMILES
CNCCS(=O)(=O)O
InChI
InChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)
InChIKey
SUZRRICLUFMAQD-UHFFFAOYSA-N
Compound name
2-(methylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

20665
Patents

139.03032 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.037596 124.7
[M+Na]+ 162.019538 132.5
[M-H]- 138.023044 124.1
[M+NH4]+ 157.064143 145.8
[M+K]+ 177.993478 131.1
[M+H-H2O]+ 122.027580 120.3
[M+HCOO]- 184.028521 142.9
[M+CH3COO]- 198.044171 168.7
[M+Na-2H]- 160.004986 130.2
[M]+ 139.02977142 126.5
[M]- 139.03086858 126.5
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