CID 98018

Ethyl 2-cyanopropanoate

Structural Information

Molecular Formula
C6H9NO2
SMILES
CCOC(=O)C(C)C#N
InChI
InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3
InChIKey
MIHRVXYXORIINI-UHFFFAOYSA-N
Compound name
ethyl 2-cyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

735
Patents

127.06333 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 124.3
[M+Na]+ 150.05255 133.3
[M-H]- 126.05605 125.4
[M+NH4]+ 145.09715 144.4
[M+K]+ 166.02649 133.9
[M+H-H2O]+ 110.06059 113.4
[M+HCOO]- 172.06153 143.6
[M+CH3COO]- 186.07718 185.6
[M+Na-2H]- 148.03800 129.1
[M]+ 127.06278 121.4
[M]- 127.06388 121.4
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