CID 8575

Monobutyl phthalate

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

InChIKey

YZBOVSFWWNVKRJ-UHFFFAOYSA-N

Compound name

2-butoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 337
References: 4962
Patents: 222.0892 Da
Monoisotopic Mass: 3.1
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]+	223.09648	149.0
[M+Na]+	245.07842	159.7
[M+NH4]+	240.12302	155.3
[M+K]+	261.05236	155.0
[M-H]-	221.08192	148.8
[M+Na-2H]-	243.06387	153.4
[M]+	222.08865	150.2
[M]-	222.08975	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe