CID 583727

4-cyanophenyl 4-ethylbenzoate

Structural Information

Molecular Formula
C16H13NO2
SMILES
CCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H13NO2/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h3-10H,2H2,1H3
InChIKey
ULFIAHFQEURGOU-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-ethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

197
Patents

251.09464 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10192 160.8
[M+Na]+ 274.08386 170.9
[M-H]- 250.08736 166.3
[M+NH4]+ 269.12846 176.0
[M+K]+ 290.05780 165.5
[M+H-H2O]+ 234.09190 146.9
[M+HCOO]- 296.09284 180.4
[M+CH3COO]- 310.10849 205.7
[M+Na-2H]- 272.06931 164.3
[M]+ 251.09409 157.3
[M]- 251.09519 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe