CID 98123

Ethyl 2-cyano-3-methylpentanoate

Structural Information

Molecular Formula
C9H15NO2
SMILES
CCC(C)C(C#N)C(=O)OCC
InChI
InChI=1S/C9H15NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h7-8H,4-5H2,1-3H3
InChIKey
INPSAVANRKDAJY-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

169.11028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.11756 137.5
[M+Na]+ 192.09950 145.2
[M-H]- 168.10300 138.2
[M+NH4]+ 187.14410 156.1
[M+K]+ 208.07344 145.5
[M+H-H2O]+ 152.10754 126.1
[M+HCOO]- 214.10848 155.1
[M+CH3COO]- 228.12413 194.5
[M+Na-2H]- 190.08495 139.7
[M]+ 169.10973 135.0
[M]- 169.11083 135.0
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

patents stripe