CID 140939

22583-66-0

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

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

InChI

InChI=1S/C15H22O/c1-14(2,3)12-9-7-11(8-10-12)13(16)15(4,5)6/h7-10H,1-6H3

InChIKey

ZISXBXYWRHTLEN-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 218.16707 Da
Monoisotopic Mass: 4.7
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]+	219.174346	150.8
[M+Na]+	241.156288	157.8
[M-H]-	217.159794	154.7
[M+NH4]+	236.200893	170.1
[M+K]+	257.130228	155.9
[M+H-H2O]+	201.164330	146.0
[M+HCOO]-	263.165271	169.8
[M+CH3COO]-	277.180921	192.1
[M+Na-2H]-	239.141736	155.7
[M]+	218.16652142	152.5
[M]-	218.16761858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe