CID 3051107

2h-1-benzopyran-2-one, 7-((4-(dimethylamino)-2-butynyl)oxy)-4-methyl-, hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OCC#CCN(C)C

InChI

InChI=1S/C16H17NO3/c1-12-10-16(18)20-15-11-13(6-7-14(12)15)19-9-5-4-8-17(2)3/h6-7,10-11H,8-9H2,1-3H3

InChIKey

CSIUNWKWGKKPAG-UHFFFAOYSA-N

Compound name

7-[4-(dimethylamino)but-2-ynoxy]-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 271.12085 Da
Monoisotopic Mass: 2.3
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]+	272.128126	162.5
[M+Na]+	294.110068	173.6
[M-H]-	270.113574	166.9
[M+NH4]+	289.154673	177.5
[M+K]+	310.084008	169.6
[M+H-H2O]+	254.118110	149.3
[M+HCOO]-	316.119051	180.1
[M+CH3COO]-	330.134701	209.8
[M+Na-2H]-	292.095516	167.1
[M]+	271.12030142	162.4
[M]-	271.12139858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe