CID 31903

1,4-naphthoquinone, 2-tert-butylamino-

Structural Information

Molecular Formula

C₁₄H₁₅NO₂

SMILES

CC(C)(C)NC1=CC(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C14H15NO2/c1-14(2,3)15-11-8-12(16)9-6-4-5-7-10(9)13(11)17/h4-8,15H,1-3H3

InChIKey

UHMMBLVNMHQUSM-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.11028 Da
Monoisotopic Mass: 2.7
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]+	230.117556	149.9
[M+Na]+	252.099498	158.5
[M-H]-	228.103004	154.9
[M+NH4]+	247.144103	169.4
[M+K]+	268.073438	155.2
[M+H-H2O]+	212.107540	144.2
[M+HCOO]-	274.108481	171.5
[M+CH3COO]-	288.124131	194.6
[M+Na-2H]-	250.084946	156.9
[M]+	229.10973142	150.3
[M]-	229.11082858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe