CID 175685110

2bzo4odcp

Structural Information

Molecular Formula
C21H20N2O3
SMILES
CCCCOC1=C(C(=C(C=C1)OC(=O)C2=CC=C(C=C2)CC)C#N)C#N
InChI
InChI=1S/C21H20N2O3/c1-3-5-12-25-19-10-11-20(18(14-23)17(19)13-22)26-21(24)16-8-6-15(4-2)7-9-16/h6-11H,3-5,12H2,1-2H3
InChIKey
HTUPGGPSQMLBKP-UHFFFAOYSA-N
Compound name
(4-butoxy-2,3-dicyanophenyl) 4-ethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1474 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.154676 186.5
[M+Na]+ 371.136618 196.2
[M-H]- 347.140124 190.8
[M+NH4]+ 366.181223 195.1
[M+K]+ 387.110558 190.2
[M+H-H2O]+ 331.144660 169.8
[M+HCOO]- 393.145601 197.8
[M+CH3COO]- 407.161251 236.0
[M+Na-2H]- 369.122066 184.8
[M]+ 348.14685142 181.6
[M]- 348.14794858 181.6
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.