CID 64260669

1339147-47-5

Structural Information

Molecular Formula
C7H13NO4S
SMILES
CC(C)S(=O)(=O)N1CC(C1)C(=O)O
InChI
InChI=1S/C7H13NO4S/c1-5(2)13(11,12)8-3-6(4-8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKey
LUETYMLEAQREEP-UHFFFAOYSA-N
Compound name
1-propan-2-ylsulfonylazetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.05653 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06381 141.2
[M+Na]+ 230.04575 145.5
[M-H]- 206.04925 141.6
[M+NH4]+ 225.09035 151.4
[M+K]+ 246.01969 147.7
[M+H-H2O]+ 190.05379 129.7
[M+HCOO]- 252.05473 152.3
[M+CH3COO]- 266.07038 184.1
[M+Na-2H]- 228.03120 141.2
[M]+ 207.05598 151.0
[M]- 207.05708 151.0
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.