CID 13654

Isopropyl benzoate

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

FEXQDZTYJVXMOS-UHFFFAOYSA-N

Compound name

propan-2-yl benzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 5590
Patents: 164.08372 Da
Monoisotopic Mass: 3.2
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]+	165.090996	134.3
[M+Na]+	187.072938	141.1
[M-H]-	163.076444	137.9
[M+NH4]+	182.117543	154.9
[M+K]+	203.046878	140.4
[M+H-H2O]+	147.080980	128.6
[M+HCOO]-	209.081921	157.3
[M+CH3COO]-	223.097571	178.5
[M+Na-2H]-	185.058386	139.5
[M]+	164.08317142	135.4
[M]-	164.08426858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe