CID 141478705

2098542-97-1

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 151.9
[M+Na]+ 256.09442 161.3
[M-H]- 232.09792 155.3
[M+NH4]+ 251.13902 168.3
[M+K]+ 272.06836 159.3
[M+H-H2O]+ 216.10246 139.3
[M+HCOO]- 278.10340 170.7
[M+CH3COO]- 292.11905 204.2
[M+Na-2H]- 254.07987 154.1
[M]+ 233.10465 150.8
[M]- 233.10575 150.8
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.