CID 141478705

Ethyl 3-cyano-4-isopropoxybenzoate

Structural Information

Molecular Formula
C13H15NO3
SMILES
CCOC(=O)C1=CC(=C(C=C1)OC(C)C)C#N
InChI
InChI=1S/C13H15NO3/c1-4-16-13(15)10-5-6-12(17-9(2)3)11(7-10)8-14/h5-7,9H,4H2,1-3H3
InChIKey
QBVGARNVXJUPCI-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-4-propan-2-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1052 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 150.8
[M+Na]+ 256.09442 161.9
[M+NH4]+ 251.13902 154.4
[M+K]+ 272.06836 153.7
[M-H]- 232.09792 144.5
[M+Na-2H]- 254.07987 153.3
[M]+ 233.10465 149.7
[M]- 233.10575 149.7
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.