CID 71758111

Tert-butyl 3-cyano-3-methylpropanoate

Structural Information

Molecular Formula
C9H15NO2
SMILES
CC(CC(=O)OC(C)(C)C)C#N
InChI
InChI=1S/C9H15NO2/c1-7(6-10)5-8(11)12-9(2,3)4/h7H,5H2,1-4H3
InChIKey
TYJGJGPXDWBTFW-UHFFFAOYSA-N
Compound name
tert-butyl 3-cyanobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.11028 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.11756 137.6
[M+Na]+ 192.09950 146.3
[M+NH4]+ 187.14410 141.0
[M+K]+ 208.07344 139.7
[M-H]- 168.10300 128.8
[M+Na-2H]- 190.08495 138.0
[M]+ 169.10973 135.3
[M]- 169.11083 135.3
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

No patent data available for this compound.