CID 737630

89901-02-0

Structural Information

Molecular Formula

C₁₄H₁₁ClO₂

SMILES

COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H11ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3

InChIKey

UJIUMBFXWGXMOV-UHFFFAOYSA-N

Compound name

methyl 4-(4-chlorophenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 246.04475 Da
Monoisotopic Mass: 4.4
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]+	247.052026	151.1
[M+Na]+	269.033968	160.5
[M-H]-	245.037474	158.2
[M+NH4]+	264.078573	169.4
[M+K]+	285.007908	155.8
[M+H-H2O]+	229.042010	144.8
[M+HCOO]-	291.042951	170.6
[M+CH3COO]-	305.058601	191.5
[M+Na-2H]-	267.019416	156.1
[M]+	246.04420142	154.7
[M]-	246.04529858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe