CID 4185552

5-chloro-2-(pentyloxy)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CCCCCOC1=C(C=C(C=C1)Cl)C(=O)O

InChI

InChI=1S/C12H15ClO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)

InChIKey

ISNNBBUUAKKBHA-UHFFFAOYSA-N

Compound name

5-chloro-2-pentoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.07097 Da
Monoisotopic Mass: 3.7
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]+	243.078246	151.0
[M+Na]+	265.060188	159.3
[M-H]-	241.063694	153.3
[M+NH4]+	260.104793	169.1
[M+K]+	281.034128	155.2
[M+H-H2O]+	225.068230	146.1
[M+HCOO]-	287.069171	168.4
[M+CH3COO]-	301.084821	189.9
[M+Na-2H]-	263.045636	154.1
[M]+	242.07042142	155.9
[M]-	242.07151858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe