CID 154814313

2503203-45-8

Structural Information

Molecular Formula
C8H12N2O2
SMILES
COC(=O)CCC1(CNC1)C#N
InChI
InChI=1S/C8H12N2O2/c1-12-7(11)2-3-8(4-9)5-10-6-8/h10H,2-3,5-6H2,1H3
InChIKey
XLVMLOFPJOPUPS-UHFFFAOYSA-N
Compound name
methyl 3-(3-cyanoazetidin-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.08987 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 132.6
[M+Na]+ 191.07909 139.3
[M-H]- 167.08259 133.4
[M+NH4]+ 186.12369 145.0
[M+K]+ 207.05303 141.8
[M+H-H2O]+ 151.08713 116.7
[M+HCOO]- 213.08807 148.1
[M+CH3COO]- 227.10372 191.0
[M+Na-2H]- 189.06454 137.8
[M]+ 168.08932 135.1
[M]- 168.09042 135.1
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.