CID 643464

104597-98-0

Structural Information

Molecular Formula
C12H13NO4
SMILES
COC(=O)[C@@H]1CN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H13NO4/c1-16-11(14)10-7-13(10)12(15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,13?/m0/s1
InChIKey
GTZJUBQWCWZING-NKUHCKNESA-N
Compound name
1-O-benzyl 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

235.08446 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 154.2
[M+Na]+ 258.07368 166.9
[M+NH4]+ 253.11828 161.2
[M+K]+ 274.04762 163.5
[M-H]- 234.07718 162.2
[M+Na-2H]- 256.05913 162.3
[M]+ 235.08391 159.2
[M]- 235.08501 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe