CID 23018484

Akos013909125

Structural Information

Molecular Formula
C6H11NO5S
SMILES
CC(=O)NC(CS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C6H11NO5S/c1-4(8)7-5(6(9)10)3-13(2,11)12/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKey
XBUBOTAYJQXERX-UHFFFAOYSA-N
Compound name
2-acetamido-3-methylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.0358 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04308 141.3
[M+Na]+ 232.02502 147.2
[M-H]- 208.02852 140.3
[M+NH4]+ 227.06962 159.0
[M+K]+ 247.99896 146.5
[M+H-H2O]+ 192.03306 136.3
[M+HCOO]- 254.03400 156.3
[M+CH3COO]- 268.04965 182.2
[M+Na-2H]- 230.01047 142.6
[M]+ 209.03525 143.7
[M]- 209.03635 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.