CID 12867946

Methyl 2-cyano-3,3-dimethylbutanoate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CC(C)(C)C(C#N)C(=O)OC
InChI
InChI=1S/C8H13NO2/c1-8(2,3)6(5-9)7(10)11-4/h6H,1-4H3
InChIKey
SIMQTPPVYXTRKD-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

155.09464 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.101916 135.1
[M+Na]+ 178.083858 143.7
[M-H]- 154.087364 136.3
[M+NH4]+ 173.128463 154.4
[M+K]+ 194.057798 144.4
[M+H-H2O]+ 138.091900 124.5
[M+HCOO]- 200.092841 152.4
[M+CH3COO]- 214.108491 190.7
[M+Na-2H]- 176.069306 139.3
[M]+ 155.09409142 132.3
[M]- 155.09518858 132.3
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