CID 12349932

Methyl 2-cyano-2-propylpentanoate

Structural Information

Molecular Formula
C10H17NO2
SMILES
CCCC(CCC)(C#N)C(=O)OC
InChI
InChI=1S/C10H17NO2/c1-4-6-10(8-11,7-5-2)9(12)13-3/h4-7H2,1-3H3
InChIKey
MFPLOZTTYKIUQU-UHFFFAOYSA-N
Compound name
methyl 2-cyano-2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

183.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.13321 142.2
[M+Na]+ 206.11515 150.2
[M-H]- 182.11865 143.0
[M+NH4]+ 201.15975 160.5
[M+K]+ 222.08909 150.0
[M+H-H2O]+ 166.12319 131.2
[M+HCOO]- 228.12413 159.9
[M+CH3COO]- 242.13978 196.0
[M+Na-2H]- 204.10060 146.7
[M]+ 183.12538 140.8
[M]- 183.12648 140.8
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