CID 25147798

Roflupram

Structural Information

Molecular Formula

C₁₆H₂₀F₂O₄

SMILES

CC(C)CC(=O)C1=CC(=C(C=C1)OC(F)F)OC2CCOC2

InChI

InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3

InChIKey

IXURVUHDDXFYDR-UHFFFAOYSA-N

Compound name

1-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-3-methylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 1145
Patents: 314.13297 Da
Monoisotopic Mass: 3.8
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]+	315.14025	171.9
[M+Na]+	337.12219	176.7
[M-H]-	313.12569	176.0
[M+NH4]+	332.16679	186.4
[M+K]+	353.09613	176.1
[M+H-H2O]+	297.13023	163.3
[M+HCOO]-	359.13117	188.5
[M+CH3COO]-	373.14682	206.2
[M+Na-2H]-	335.10764	169.3
[M]+	314.13242	172.0
[M]-	314.13352	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe