CID 85736

1-methylpropyl cyanoacetate

Structural Information

Molecular Formula
C7H11NO2
SMILES
CCC(C)OC(=O)CC#N
InChI
InChI=1S/C7H11NO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-4H2,1-2H3
InChIKey
IIVQCYBAMCISPI-UHFFFAOYSA-N
Compound name
butan-2-yl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

141.07898 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.086256 128.4
[M+Na]+ 164.068198 137.0
[M-H]- 140.071704 129.3
[M+NH4]+ 159.112803 148.0
[M+K]+ 180.042138 137.3
[M+H-H2O]+ 124.076240 117.3
[M+HCOO]- 186.077181 147.4
[M+CH3COO]- 200.092831 188.3
[M+Na-2H]- 162.053646 132.7
[M]+ 141.07843142 125.8
[M]- 141.07952858 125.8
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.