CID 76179710

Dtxsid60888689

Structural Information

Molecular Formula
C7H9NO3
SMILES
CCOC(=O)C(=C(C)O)C#N
InChI
InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h9H,3H2,1-2H3
InChIKey
ZCGIXZHJMNCSDQ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-hydroxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

155.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 133.2
[M+Na]+ 178.04746 141.5
[M-H]- 154.05096 133.0
[M+NH4]+ 173.09206 151.5
[M+K]+ 194.02140 141.4
[M+H-H2O]+ 138.05550 122.2
[M+HCOO]- 200.05644 150.4
[M+CH3COO]- 214.07209 187.1
[M+Na-2H]- 176.03291 135.6
[M]+ 155.05769 128.8
[M]- 155.05879 128.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe