CID 206211

3-chloro-4-(dimethylamino)methylxanthen-9-one

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₂

SMILES

CN(C)CC1=C(C=CC2=C1OC3=CC=CC=C3C2=O)Cl

InChI

InChI=1S/C16H14ClNO2/c1-18(2)9-12-13(17)8-7-11-15(19)10-5-3-4-6-14(10)20-16(11)12/h3-8H,9H2,1-2H3

InChIKey

ROJCUEHOOXMMFK-UHFFFAOYSA-N

Compound name

3-chloro-4-[(dimethylamino)methyl]xanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.07132 Da
Monoisotopic Mass: 3.4
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	162.0
[M+Na]+	310.060538	174.2
[M-H]-	286.064044	170.4
[M+NH4]+	305.105143	180.5
[M+K]+	326.034478	170.3
[M+H-H2O]+	270.068580	155.3
[M+HCOO]-	332.069521	181.8
[M+CH3COO]-	346.085171	176.0
[M+Na-2H]-	308.045986	170.6
[M]+	287.07077142	170.4
[M]-	287.07186858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.