CID 137499417

2138220-90-1

Structural Information

Molecular Formula
C11H13NO4S
SMILES
C1C(CN1C(=O)OCC2=CC=CC=C2)S(=O)O
InChI
InChI=1S/C11H13NO4S/c13-11(12-6-10(7-12)17(14)15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)
InChIKey
YGHGHFNBORCCSU-UHFFFAOYSA-N
Compound name
1-phenylmethoxycarbonylazetidine-3-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

255.05653 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 150.7
[M+Na]+ 278.045748 154.7
[M-H]- 254.049254 154.0
[M+NH4]+ 273.090353 159.0
[M+K]+ 294.019688 155.8
[M+H-H2O]+ 238.053790 137.3
[M+HCOO]- 300.054731 163.8
[M+CH3COO]- 314.070381 190.6
[M+Na-2H]- 276.031196 150.9
[M]+ 255.05598142 160.7
[M]- 255.05707858 160.7
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.