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]+ 256.06381 150.7
[M+Na]+ 278.04575 154.7
[M-H]- 254.04925 154.0
[M+NH4]+ 273.09035 159.0
[M+K]+ 294.01969 155.8
[M+H-H2O]+ 238.05379 137.3
[M+HCOO]- 300.05473 163.8
[M+CH3COO]- 314.07038 190.6
[M+Na-2H]- 276.03120 150.9
[M]+ 255.05598 160.7
[M]- 255.05708 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.