CID 2723694

43076-61-5

Structural Information

Molecular Formula

C₁₄H₁₉ClO

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCl

InChI

InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3

InChIKey

RLKSQLJFGCDUOX-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-4-chlorobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 168
Patents: 238.11244 Da
Monoisotopic Mass: 4.2
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]+	239.11972	154.4
[M+Na]+	261.10166	162.1
[M-H]-	237.10516	157.9
[M+NH4]+	256.14626	173.5
[M+K]+	277.07560	157.7
[M+H-H2O]+	221.10970	149.7
[M+HCOO]-	283.11064	170.7
[M+CH3COO]-	297.12629	193.0
[M+Na-2H]-	259.08711	158.4
[M]+	238.11189	158.2
[M]-	238.11299	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe