CID 5381191

40595-04-8

Structural Information

Molecular Formula
C7H9NO2
SMILES
CCOC(=O)/C=C(/C)\C#N
InChI
InChI=1S/C7H9NO2/c1-3-10-7(9)4-6(2)5-8/h4H,3H2,1-2H3/b6-4-
InChIKey
ZRKOIZAQWIGYPW-XQRVVYSFSA-N
Compound name
ethyl (Z)-3-cyanobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.06332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 128.4
[M+Na]+ 162.05254 137.3
[M-H]- 138.05604 129.4
[M+NH4]+ 157.09714 148.1
[M+K]+ 178.02648 137.1
[M+H-H2O]+ 122.06058 117.4
[M+HCOO]- 184.06152 147.6
[M+CH3COO]- 198.07717 186.9
[M+Na-2H]- 160.03799 132.6
[M]+ 139.06277 125.1
[M]- 139.06387 125.1
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

No patent data available for this compound.