CID 77749

Methyl 3-cyanopropanoate

Structural Information

Molecular Formula
C5H7NO2
SMILES
COC(=O)CCC#N
InChI
InChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3
InChIKey
BPSKURPOKFSLHJ-UHFFFAOYSA-N
Compound name
methyl 3-cyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

563
Patents

113.047676 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 119.0
[M+Na]+ 136.03689 128.6
[M-H]- 112.04040 120.3
[M+NH4]+ 131.08150 139.7
[M+K]+ 152.01083 129.1
[M+H-H2O]+ 96.044936 108.3
[M+HCOO]- 158.04588 139.6
[M+CH3COO]- 172.06153 182.2
[M+Na-2H]- 134.02234 125.5
[M]+ 113.04713 116.4
[M]- 113.04822 116.4
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