CID 247818

Methyl 2-cyano-2-methylacetate

Structural Information

Molecular Formula
C5H7NO2
SMILES
CC(C#N)C(=O)OC
InChI
InChI=1S/C5H7NO2/c1-4(3-6)5(7)8-2/h4H,1-2H3
InChIKey
GWHHQWUYMDWMAY-UHFFFAOYSA-N
Compound name
methyl 2-cyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

136
Patents

113.047676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 120.2
[M+Na]+ 136.03689 129.6
[M-H]- 112.04040 121.5
[M+NH4]+ 131.08150 140.8
[M+K]+ 152.01083 130.4
[M+H-H2O]+ 96.044936 109.5
[M+HCOO]- 158.04588 139.8
[M+CH3COO]- 172.06153 182.9
[M+Na-2H]- 134.02234 125.5
[M]+ 113.04713 117.0
[M]- 113.04822 117.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe