CID 71755497

Methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate

Structural Information

Molecular Formula
C11H17NO3
SMILES
CC(C)(C)C(=O)C(CCC#N)C(=O)OC
InChI
InChI=1S/C11H17NO3/c1-11(2,3)9(13)8(6-5-7-12)10(14)15-4/h8H,5-6H2,1-4H3
InChIKey
OBAIUDWEBDTTHB-UHFFFAOYSA-N
Compound name
methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.12085 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.12813 149.5
[M+Na]+ 234.11007 157.0
[M-H]- 210.11357 150.2
[M+NH4]+ 229.15467 166.6
[M+K]+ 250.08401 157.3
[M+H-H2O]+ 194.11811 138.3
[M+HCOO]- 256.11905 165.5
[M+CH3COO]- 270.13470 200.5
[M+Na-2H]- 232.09552 151.2
[M]+ 211.12030 147.8
[M]- 211.12140 147.8
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

No patent data available for this compound.