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
2
Annotation Hits

0
References

4
Patents

169.11028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.117556 137.5
[M+Na]+ 192.099498 145.2
[M-H]- 168.103004 138.2
[M+NH4]+ 187.144103 156.1
[M+K]+ 208.073438 145.5
[M+H-H2O]+ 152.107540 126.1
[M+HCOO]- 214.108481 155.1
[M+CH3COO]- 228.124131 194.5
[M+Na-2H]- 190.084946 139.7
[M]+ 169.10973142 135.0
[M]- 169.11082858 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