CID 76179710

87853-82-5

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]+ 156.065516 133.2
[M+Na]+ 178.047458 141.5
[M-H]- 154.050964 133.0
[M+NH4]+ 173.092063 151.5
[M+K]+ 194.021398 141.4
[M+H-H2O]+ 138.055500 122.2
[M+HCOO]- 200.056441 150.4
[M+CH3COO]- 214.072091 187.1
[M+Na-2H]- 176.032906 135.6
[M]+ 155.05769142 128.8
[M]- 155.05878858 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