CID 3061850

79820-12-5

Structural Information

Molecular Formula
C13H16N2O2
SMILES
COC(=O)[C@@H]1CCC(=N)N1CC2=CC=CC=C2
InChI
InChI=1S/C13H16N2O2/c1-17-13(16)11-7-8-12(14)15(11)9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3/t11-/m0/s1
InChIKey
CTGIWULPMAXDGS-NSHDSACASA-N
Compound name
methyl (2S)-1-benzyl-5-iminopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.12119 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 152.6
[M+Na]+ 255.110408 158.7
[M-H]- 231.113914 157.8
[M+NH4]+ 250.155013 170.5
[M+K]+ 271.084348 155.9
[M+H-H2O]+ 215.118450 144.9
[M+HCOO]- 277.119391 174.8
[M+CH3COO]- 291.135041 192.0
[M+Na-2H]- 253.095856 154.6
[M]+ 232.12064142 150.6
[M]- 232.12173858 150.6
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.