CID 21138389

4-cyanophenyl 4-ethoxybenzoate

Structural Information

Molecular Formula
C16H13NO3
SMILES
CCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H13NO3/c1-2-19-14-9-5-13(6-10-14)16(18)20-15-7-3-12(11-17)4-8-15/h3-10H,2H2,1H3
InChIKey
DWWXYMSZQPTYCZ-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

267.08954 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 163.2
[M+Na]+ 290.07876 173.1
[M-H]- 266.08226 168.7
[M+NH4]+ 285.12336 177.7
[M+K]+ 306.05270 168.4
[M+H-H2O]+ 250.08680 149.1
[M+HCOO]- 312.08774 183.0
[M+CH3COO]- 326.10339 207.6
[M+Na-2H]- 288.06421 166.8
[M]+ 267.08899 160.9
[M]- 267.09009 160.9
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