CID 813587

2,7-di-tert-butyl-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₈H₂₂O₂

SMILES

CC(C)(C)C1=CC2=C(C=C1)C(=O)C=C(C2=O)C(C)(C)C

InChI

InChI=1S/C18H22O2/c1-17(2,3)11-7-8-12-13(9-11)16(20)14(10-15(12)19)18(4,5)6/h7-10H,1-6H3

InChIKey

SCNIHHSZHHPWDN-UHFFFAOYSA-N

Compound name

2,7-ditert-butylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 270.162 Da
Monoisotopic Mass: 4.8
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]+	271.169276	162.4
[M+Na]+	293.151218	171.6
[M-H]-	269.154724	167.6
[M+NH4]+	288.195823	181.1
[M+K]+	309.125158	168.1
[M+H-H2O]+	253.159260	157.3
[M+HCOO]-	315.160201	180.0
[M+CH3COO]-	329.175851	202.8
[M+Na-2H]-	291.136666	167.4
[M]+	270.16145142	164.9
[M]-	270.16254858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe