CID 31109

22272-32-8

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₂

SMILES

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

InChI

InChI=1S/C14H14ClNO2/c1-3-8(2)16-12-11(15)13(17)9-6-4-5-7-10(9)14(12)18/h4-8,16H,3H2,1-2H3

InChIKey

HDXVNLIHACWOKE-UHFFFAOYSA-N

Compound name

2-(butan-2-ylamino)-3-chloronaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.07132 Da
Monoisotopic Mass: 4.1
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]+	264.078596	156.2
[M+Na]+	286.060538	165.7
[M-H]-	262.064044	161.1
[M+NH4]+	281.105143	175.2
[M+K]+	302.034478	160.7
[M+H-H2O]+	246.068580	151.0
[M+HCOO]-	308.069521	173.8
[M+CH3COO]-	322.085171	200.8
[M+Na-2H]-	284.045986	159.9
[M]+	263.07077142	159.1
[M]-	263.07186858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.