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]+ 140.070596 128.4
[M+Na]+ 162.052538 137.3
[M-H]- 138.056044 129.4
[M+NH4]+ 157.097143 148.1
[M+K]+ 178.026478 137.1
[M+H-H2O]+ 122.060580 117.4
[M+HCOO]- 184.061521 147.6
[M+CH3COO]- 198.077171 186.9
[M+Na-2H]- 160.037986 132.6
[M]+ 139.06277142 125.1
[M]- 139.06386858 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.