CID 118770

Monoisopropyl phthalate

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC(C)OC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)

InChIKey

CXJOEMLCEGZVPL-UHFFFAOYSA-N

Compound name

2-propan-2-yloxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1072
Patents: 208.07356 Da
Monoisotopic Mass: 1.7
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]+	209.080836	143.2
[M+Na]+	231.062778	150.0
[M-H]-	207.066284	145.7
[M+NH4]+	226.107383	161.3
[M+K]+	247.036718	149.2
[M+H-H2O]+	191.070820	137.6
[M+HCOO]-	253.071761	164.0
[M+CH3COO]-	267.087411	184.3
[M+Na-2H]-	229.048226	145.6
[M]+	208.07301142	144.8
[M]-	208.07410858	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe