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

1
Patents

233.1052 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 151.9
[M+Na]+ 256.094418 161.3
[M-H]- 232.097924 155.3
[M+NH4]+ 251.139023 168.3
[M+K]+ 272.068358 159.3
[M+H-H2O]+ 216.102460 139.3
[M+HCOO]- 278.103401 170.7
[M+CH3COO]- 292.119051 204.2
[M+Na-2H]- 254.079866 154.1
[M]+ 233.10465142 150.8
[M]- 233.10574858 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

patents stripe