CID 82393

Ethyl 3-cyanopropanoate

Structural Information

Molecular Formula
C6H9NO2
SMILES
CCOC(=O)CCC#N
InChI
InChI=1S/C6H9NO2/c1-2-9-6(8)4-3-5-7/h2-4H2,1H3
InChIKey
BFSBTNGKMMFQNL-UHFFFAOYSA-N
Compound name
ethyl 3-cyanopropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

495
Patents

127.06333 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 125.9
[M+Na]+ 150.05255 135.6
[M+NH4]+ 145.09715 130.0
[M+K]+ 166.02649 127.8
[M-H]- 126.05605 117.9
[M+Na-2H]- 148.03800 127.4
[M]+ 127.06278 123.9
[M]- 127.06388 123.9
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