CID 208660

4-(4-tert-butyl-3-chlorophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula

C₁₄H₁₇ClO₃

SMILES

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

InChI

InChI=1S/C14H17ClO3/c1-14(2,3)10-5-4-9(8-11(10)15)12(16)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)

InChIKey

AJUPQWGDFGOSQH-UHFFFAOYSA-N

Compound name

4-(4-tert-butyl-3-chlorophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 268.0866 Da
Monoisotopic Mass: 3.3
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]+	269.093876	157.8
[M+Na]+	291.075818	165.8
[M-H]-	267.079324	160.4
[M+NH4]+	286.120423	175.0
[M+K]+	307.049758	161.7
[M+H-H2O]+	251.083860	153.5
[M+HCOO]-	313.084801	172.4
[M+CH3COO]-	327.100451	195.6
[M+Na-2H]-	289.061266	159.7
[M]+	268.08605142	161.7
[M]-	268.08714858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe