CID 600247

114482-57-4

Structural Information

Molecular Formula
C18H15NO3
SMILES
C=CCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H15NO3/c1-2-3-12-21-16-10-6-15(7-11-16)18(20)22-17-8-4-14(13-19)5-9-17/h2,4-11H,1,3,12H2
InChIKey
XGRKLNHEYFRXFW-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-but-3-enoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

293.1052 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11248 171.3
[M+Na]+ 316.09442 180.6
[M-H]- 292.09792 176.4
[M+NH4]+ 311.13902 184.7
[M+K]+ 332.06836 174.8
[M+H-H2O]+ 276.10246 156.8
[M+HCOO]- 338.10340 190.6
[M+CH3COO]- 352.11905 212.2
[M+Na-2H]- 314.07987 173.8
[M]+ 293.10465 168.9
[M]- 293.10575 168.9
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