CID 3033300

Ethyl (z)-2-cyano-3-ethoxybut-2-enoate

Structural Information

Molecular Formula
C9H13NO3
SMILES
CCO/C(=C(/C#N)\C(=O)OCC)/C
InChI
InChI=1S/C9H13NO3/c1-4-12-7(3)8(6-10)9(11)13-5-2/h4-5H2,1-3H3/b8-7-
InChIKey
YKXFOGAYPIPTKF-FPLPWBNLSA-N
Compound name
ethyl (Z)-2-cyano-3-ethoxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

180
Patents

183.08954 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 139.5
[M+Na]+ 206.07876 147.4
[M-H]- 182.08226 140.2
[M+NH4]+ 201.12336 157.5
[M+K]+ 222.05270 147.6
[M+H-H2O]+ 166.08680 128.0
[M+HCOO]- 228.08774 157.5
[M+CH3COO]- 242.10339 194.9
[M+Na-2H]- 204.06421 141.6
[M]+ 183.08899 137.6
[M]- 183.09009 137.6
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