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

1
Patents

155.09464 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 135.1
[M+Na]+ 178.08386 143.7
[M-H]- 154.08736 136.3
[M+NH4]+ 173.12846 154.4
[M+K]+ 194.05780 144.4
[M+H-H2O]+ 138.09190 124.5
[M+HCOO]- 200.09284 152.4
[M+CH3COO]- 214.10849 190.7
[M+Na-2H]- 176.06931 139.3
[M]+ 155.09409 132.3
[M]- 155.09519 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