CID 44148419

84803-63-4

Structural Information

Molecular Formula
C14H21NO2
SMILES
CCC(C#N)(C1=CCCCCC1)C(=O)OCC
InChI
InChI=1S/C14H21NO2/c1-3-14(11-15,13(16)17-4-2)12-9-7-5-6-8-10-12/h9H,3-8,10H2,1-2H3
InChIKey
PGGLGZNPKUEJPE-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-(cyclohepten-1-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.15723 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.164506 152.0
[M+Na]+ 258.146448 156.5
[M-H]- 234.149954 155.4
[M+NH4]+ 253.191053 166.8
[M+K]+ 274.120388 158.3
[M+H-H2O]+ 218.154490 140.8
[M+HCOO]- 280.155431 166.8
[M+CH3COO]- 294.171081 203.9
[M+Na-2H]- 256.131896 154.9
[M]+ 235.15668142 144.4
[M]- 235.15777858 144.4
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.