CID 3068857

83938-07-2

Structural Information

Molecular Formula

C₁₆H₁₅ClO₂

SMILES

CC(C)OC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl

InChI

InChI=1S/C16H15ClO2/c1-11(2)19-16(18)13-9-7-12(8-10-13)14-5-3-4-6-15(14)17/h3-11H,1-2H3

InChIKey

JJPBNEXTWRWHSN-UHFFFAOYSA-N

Compound name

propan-2-yl 4-(2-chlorophenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 274.07605 Da
Monoisotopic Mass: 5.1
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]+	275.08333	160.0
[M+Na]+	297.06527	168.2
[M-H]-	273.06877	166.8
[M+NH4]+	292.10987	177.1
[M+K]+	313.03921	163.6
[M+H-H2O]+	257.07331	153.5
[M+HCOO]-	319.07425	177.9
[M+CH3COO]-	333.08990	198.3
[M+Na-2H]-	295.05072	162.8
[M]+	274.07550	163.8
[M]-	274.07660	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe