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
2
Annotation Hits

0
References

22
Patents

293.1052 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.112476 171.3
[M+Na]+ 316.094418 180.6
[M-H]- 292.097924 176.4
[M+NH4]+ 311.139023 184.7
[M+K]+ 332.068358 174.8
[M+H-H2O]+ 276.102460 156.8
[M+HCOO]- 338.103401 190.6
[M+CH3COO]- 352.119051 212.2
[M+Na-2H]- 314.079866 173.8
[M]+ 293.10465142 168.9
[M]- 293.10574858 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