CID 4321323

Methyl 4-(4-formylphenyl)benzoate

Structural Information

Molecular Formula
C15H12O3
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C15H12O3/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-10H,1H3
InChIKey
URINKTWOCVLGGR-UHFFFAOYSA-N
Compound name
methyl 4-(4-formylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

240.07864 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.085916 151.5
[M+Na]+ 263.067858 159.8
[M-H]- 239.071364 158.7
[M+NH4]+ 258.112463 169.0
[M+K]+ 279.041798 156.8
[M+H-H2O]+ 223.075900 144.1
[M+HCOO]- 285.076841 175.6
[M+CH3COO]- 299.092491 192.0
[M+Na-2H]- 261.053306 156.5
[M]+ 240.07809142 153.9
[M]- 240.07918858 153.9
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