CID 240552

Ethyl 2-cyano-3-methylhexanoate

Structural Information

Molecular Formula
C10H17NO2
SMILES
CCCC(C)C(C#N)C(=O)OCC
InChI
InChI=1S/C10H17NO2/c1-4-6-8(3)9(7-11)10(12)13-5-2/h8-9H,4-6H2,1-3H3
InChIKey
FIJVOSSCAUGKQY-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

183.12593 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.133206 141.6
[M+Na]+ 206.115148 148.9
[M-H]- 182.118654 142.1
[M+NH4]+ 201.159753 159.6
[M+K]+ 222.089088 148.9
[M+H-H2O]+ 166.123190 130.0
[M+HCOO]- 228.124131 158.9
[M+CH3COO]- 242.139781 197.2
[M+Na-2H]- 204.100596 143.3
[M]+ 183.12538142 139.4
[M]- 183.12647858 139.4
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

patents stripe