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

2
Patents

169.11028 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.117556 139.2
[M+Na]+ 192.099498 147.4
[M-H]- 168.103004 140.2
[M+NH4]+ 187.144103 158.0
[M+K]+ 208.073438 147.8
[M+H-H2O]+ 152.107540 128.4
[M+HCOO]- 214.108481 156.2
[M+CH3COO]- 228.124131 193.4
[M+Na-2H]- 190.084946 142.9
[M]+ 169.10973142 136.7
[M]- 169.11082858 136.7
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