CID 170805

49742-56-5

Structural Information

Molecular Formula

C₁₅H₁₄O₂

SMILES

CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C15H14O2/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2/h3-10H,1-2H3

InChIKey

NSUWJKRQGXBISO-UHFFFAOYSA-N

Compound name

methyl 4-(4-methylphenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 226.09938 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.106656	149.4
[M+Na]+	249.088598	157.5
[M-H]-	225.092104	156.6
[M+NH4]+	244.133203	167.7
[M+K]+	265.062538	154.5
[M+H-H2O]+	209.096640	142.3
[M+HCOO]-	271.097581	173.2
[M+CH3COO]-	285.113231	190.7
[M+Na-2H]-	247.074046	154.4
[M]+	226.09883142	151.1
[M]-	226.09992858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe