CID 84047085

1-methanesulfonylazetidine-2-carboxylic acid

Structural Information

Molecular Formula
C5H9NO4S
SMILES
CS(=O)(=O)N1CCC1C(=O)O
InChI
InChI=1S/C5H9NO4S/c1-11(9,10)6-3-2-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKey
HCJBRRQJOBSBBR-UHFFFAOYSA-N
Compound name
1-methylsulfonylazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

179.02522 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.032496 131.1
[M+Na]+ 202.014438 136.7
[M-H]- 178.017944 131.9
[M+NH4]+ 197.059043 142.6
[M+K]+ 217.988378 138.9
[M+H-H2O]+ 162.022480 120.0
[M+HCOO]- 224.023421 144.0
[M+CH3COO]- 238.039071 177.4
[M+Na-2H]- 199.999886 133.3
[M]+ 179.02467142 140.9
[M]- 179.02576858 140.9
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

patents stripe