CID 49657923

1219828-33-7

Structural Information

Molecular Formula
C6H11NO4S
SMILES
CCS(=O)(=O)N1CC(C1)C(=O)O
InChI
InChI=1S/C6H11NO4S/c1-2-12(10,11)7-3-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey
GSAXUQYIQDBQMC-UHFFFAOYSA-N
Compound name
1-ethylsulfonylazetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.04088 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04816 135.7
[M+Na]+ 216.03010 140.8
[M-H]- 192.03360 136.3
[M+NH4]+ 211.07470 146.6
[M+K]+ 232.00404 142.7
[M+H-H2O]+ 176.03814 124.4
[M+HCOO]- 238.03908 148.2
[M+CH3COO]- 252.05473 180.3
[M+Na-2H]- 214.01555 137.3
[M]+ 193.04033 145.8
[M]- 193.04143 145.8
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.