CID 3362304

2-chloro-6-(3-hydroxypropylamino)-1-phenalenone

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₂

SMILES

C1=CC2=C(C=CC3=C2C(=C1)C(=O)C(=C3)Cl)NCCCO

InChI

InChI=1S/C16H14ClNO2/c17-13-9-10-5-6-14(18-7-2-8-19)11-3-1-4-12(15(10)11)16(13)20/h1,3-6,9,18-19H,2,7-8H2

InChIKey

HRTMJRGKWDPJHI-UHFFFAOYSA-N

Compound name

2-chloro-6-(3-hydroxypropylamino)phenalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.07132 Da
Monoisotopic Mass: 4.2
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]+	288.078596	162.8
[M+Na]+	310.060538	172.2
[M-H]-	286.064044	166.2
[M+NH4]+	305.105143	181.3
[M+K]+	326.034478	165.6
[M+H-H2O]+	270.068580	157.0
[M+HCOO]-	332.069521	178.8
[M+CH3COO]-	346.085171	174.5
[M+Na-2H]-	308.045986	169.7
[M]+	287.07077142	166.6
[M]-	287.07186858	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe