CID 146102

10396-80-2

Structural Information

Molecular Formula

C₁₅H₂₄O₂

SMILES

CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3

InChIKey

DQBHJILNHNRDTM-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 29
Patents: 236.17763 Da
Monoisotopic Mass: 3.5
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]+	237.184906	153.2
[M+Na]+	259.166848	161.7
[M-H]-	235.170354	156.3
[M+NH4]+	254.211453	173.6
[M+K]+	275.140788	159.6
[M+H-H2O]+	219.174890	150.1
[M+HCOO]-	281.175831	170.5
[M+CH3COO]-	295.191481	192.9
[M+Na-2H]-	257.152296	158.3
[M]+	236.17708142	154.7
[M]-	236.17817858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe