CID 208672

Cb 848

Structural Information

Molecular Formula

C₁₃H₁₇ClO₂

SMILES

CC(C)C1=C(C=C(C=C1)CCCC(=O)O)Cl

InChI

InChI=1S/C13H17ClO2/c1-9(2)11-7-6-10(8-12(11)14)4-3-5-13(15)16/h6-9H,3-5H2,1-2H3,(H,15,16)

InChIKey

KXUCCGSLDRENQN-UHFFFAOYSA-N

Compound name

4-(3-chloro-4-propan-2-ylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.0917 Da
Monoisotopic Mass: 3.8
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]+	241.09898	152.5
[M+Na]+	263.08092	160.2
[M-H]-	239.08442	154.8
[M+NH4]+	258.12552	170.7
[M+K]+	279.05486	155.8
[M+H-H2O]+	223.08896	147.8
[M+HCOO]-	285.08990	168.4
[M+CH3COO]-	299.10555	191.7
[M+Na-2H]-	261.06637	153.9
[M]+	240.09115	155.8
[M]-	240.09225	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe