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: 21
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]+	247.05203	151.7
[M+Na]+	269.03397	168.1
[M+NH4]+	264.07857	161.2
[M+K]+	285.00791	159.6
[M-H]-	245.03747	156.6
[M+Na-2H]-	267.01942	161.8
[M]+	246.04420	155.9
[M]-	246.04530	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe