CID 3066703

Acetic acid, (1-(2-amino-2-oxoethyl)-2-pyrrolidinylidene)cyano-, ethyl ester

Structural Information

Molecular Formula
C11H15N3O3
SMILES
CCOC(=O)/C(=C/1\CCCN1CC(=O)N)/C#N
InChI
InChI=1S/C11H15N3O3/c1-2-17-11(16)8(6-12)9-4-3-5-14(9)7-10(13)15/h2-5,7H2,1H3,(H2,13,15)/b9-8+
InChIKey
BVQOUCRIFDLDGE-CMDGGOBGSA-N
Compound name
ethyl (2E)-2-[1-(2-amino-2-oxoethyl)pyrrolidin-2-ylidene]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.11134 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.118616 155.5
[M+Na]+ 260.100558 161.8
[M-H]- 236.104064 156.1
[M+NH4]+ 255.145163 170.6
[M+K]+ 276.074498 160.0
[M+H-H2O]+ 220.108600 141.7
[M+HCOO]- 282.109541 171.1
[M+CH3COO]- 296.125191 203.4
[M+Na-2H]- 258.086006 153.7
[M]+ 237.11079142 148.1
[M]- 237.11188858 148.1
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.