CID 42024

56879-64-2

Structural Information

Molecular Formula

C₁₅H₁₈ClNO₄

SMILES

CCOC(=O)C1=C(OC2=CC(=C(C(=C21)CN(C)C)O)Cl)C

InChI

InChI=1S/C15H18ClNO4/c1-5-20-15(19)12-8(2)21-11-6-10(16)14(18)9(13(11)12)7-17(3)4/h6,18H,5,7H2,1-4H3

InChIKey

UBMIKLUSHCSWBA-UHFFFAOYSA-N

Compound name

ethyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 311.09244 Da
Monoisotopic Mass: 3.1
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]+	312.099716	170.1
[M+Na]+	334.081658	181.2
[M-H]-	310.085164	176.7
[M+NH4]+	329.126263	188.2
[M+K]+	350.055598	178.9
[M+H-H2O]+	294.089700	165.3
[M+HCOO]-	356.090641	189.2
[M+CH3COO]-	370.106291	209.7
[M+Na-2H]-	332.067106	171.8
[M]+	311.09189142	180.9
[M]-	311.09298858	180.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.