CID 3018252

Methyl 2-cyano-2-ethyl-3-methylvalerate

Structural Information

Molecular Formula
C10H17NO2
SMILES
CCC(C)C(CC)(C#N)C(=O)OC
InChI
InChI=1S/C10H17NO2/c1-5-8(3)10(6-2,7-11)9(12)13-4/h8H,5-6H2,1-4H3
InChIKey
ACADKHGAMCGGHY-UHFFFAOYSA-N
Compound name
methyl 2-cyano-2-ethyl-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

183.12593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.133206 142.9
[M+Na]+ 206.115148 150.7
[M-H]- 182.118654 143.7
[M+NH4]+ 201.159753 161.1
[M+K]+ 222.089088 150.9
[M+H-H2O]+ 166.123190 131.9
[M+HCOO]- 228.124131 159.7
[M+CH3COO]- 242.139781 196.7
[M+Na-2H]- 204.100596 146.2
[M]+ 183.12538142 140.9
[M]- 183.12647858 140.9
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