CID 643464

1-benzyl 2-methyl (2s)-aziridine-1,2-dicarboxylate

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

222
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 154.0
[M+Na]+ 258.07368 163.0
[M-H]- 234.07718 160.3
[M+NH4]+ 253.11828 165.7
[M+K]+ 274.04762 160.6
[M+H-H2O]+ 218.08172 146.3
[M+HCOO]- 280.08266 176.1
[M+CH3COO]- 294.09831 191.7
[M+Na-2H]- 256.05913 157.8
[M]+ 235.08391 159.8
[M]- 235.08501 159.8
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