CID 5152686

Methyl 4-(4-pyridinyl)benzoate

Structural Information

Molecular Formula
C13H11NO2
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC=NC=C2
InChI
InChI=1S/C13H11NO2/c1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11/h2-9H,1H3
InChIKey
QQQMCQRQWVXBOY-UHFFFAOYSA-N
Compound name
methyl 4-pyridin-4-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

213.07898 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08626 145.3
[M+Na]+ 236.06820 153.3
[M-H]- 212.07170 150.9
[M+NH4]+ 231.11280 162.3
[M+K]+ 252.04214 150.5
[M+H-H2O]+ 196.07624 137.3
[M+HCOO]- 258.07718 168.4
[M+CH3COO]- 272.09283 186.2
[M+Na-2H]- 234.05365 152.1
[M]+ 213.07843 146.3
[M]- 213.07953 146.4
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