CID 208679

Cb 788

Structural Information

Molecular Formula

C₁₄H₁₉ClO₂

SMILES

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

InChI

InChI=1S/C14H19ClO2/c1-14(2,3)11-8-7-10(9-12(11)15)5-4-6-13(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)

InChIKey

UYBQFSRGLVQUQX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.10736 Da
Monoisotopic Mass: 4.3
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]+	255.11464	157.2
[M+Na]+	277.09658	165.3
[M-H]-	253.10008	159.7
[M+NH4]+	272.14118	175.2
[M+K]+	293.07052	160.7
[M+H-H2O]+	237.10462	152.9
[M+HCOO]-	299.10556	172.3
[M+CH3COO]-	313.12121	193.5
[M+Na-2H]-	275.08203	160.1
[M]+	254.10681	161.0
[M]-	254.10791	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe