CID 3637330

Ethyl beta-cyano-2,3-dimethyl-alpha-hydroxycinnamate

Structural Information

Molecular Formula
C14H15NO3
SMILES
CCOC(=O)C(=C(C#N)C1=CC=CC(=C1C)C)O
InChI
InChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12(8-15)11-7-5-6-9(2)10(11)3/h5-7,16H,4H2,1-3H3
InChIKey
MBIXFPRWTFYWGK-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-3-(2,3-dimethylphenyl)-2-hydroxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1052 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 158.6
[M+Na]+ 268.09442 167.2
[M-H]- 244.09792 160.7
[M+NH4]+ 263.13902 173.8
[M+K]+ 284.06836 164.2
[M+H-H2O]+ 228.10246 146.3
[M+HCOO]- 290.10340 174.9
[M+CH3COO]- 304.11905 204.0
[M+Na-2H]- 266.07987 158.5
[M]+ 245.10465 154.8
[M]- 245.10575 154.8
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

No patent data available for this compound.