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]+ 180.03250 131.1
[M+Na]+ 202.01444 136.7
[M-H]- 178.01794 131.9
[M+NH4]+ 197.05904 142.6
[M+K]+ 217.98838 138.9
[M+H-H2O]+ 162.02248 120.0
[M+HCOO]- 224.02342 144.0
[M+CH3COO]- 238.03907 177.4
[M+Na-2H]- 199.99989 133.3
[M]+ 179.02467 140.9
[M]- 179.02577 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