CID 5362175

8-((diethylamino)methyl)-6,7-dihydroxycoumarin hydrochloride

Structural Information

Molecular Formula

C₁₄H₁₇NO₄

SMILES

CCN(CC)CC1=C2C(=CC(=C1O)O)C=CC(=O)O2

InChI

InChI=1S/C14H17NO4/c1-3-15(4-2)8-10-13(18)11(16)7-9-5-6-12(17)19-14(9)10/h5-7,16,18H,3-4,8H2,1-2H3

InChIKey

HUWHLPJRADFLBO-UHFFFAOYSA-N

Compound name

8-(diethylaminomethyl)-6,7-dihydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.11575 Da
Monoisotopic Mass: 1.8
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]+	264.123026	157.9
[M+Na]+	286.104968	166.7
[M-H]-	262.108474	162.5
[M+NH4]+	281.149573	174.0
[M+K]+	302.078908	165.2
[M+H-H2O]+	246.113010	151.2
[M+HCOO]-	308.113951	179.2
[M+CH3COO]-	322.129601	199.7
[M+Na-2H]-	284.090416	163.4
[M]+	263.11520142	162.4
[M]-	263.11629858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.