CID 140101

4-cyanophenyl benzoate

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H9NO2/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12/h1-9H
InChIKey
PRDZROBDMPYWMJ-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

307
Patents

223.06332 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07060 153.2
[M+Na]+ 246.05254 163.3
[M-H]- 222.05604 158.7
[M+NH4]+ 241.09714 169.1
[M+K]+ 262.02648 158.1
[M+H-H2O]+ 206.06058 139.5
[M+HCOO]- 268.06152 173.4
[M+CH3COO]- 282.07717 199.3
[M+Na-2H]- 244.03799 158.3
[M]+ 223.06277 148.6
[M]- 223.06387 148.6
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