CID 2368763

1-[4-(difluoromethoxy)phenyl]propan-1-one

Structural Information

Molecular Formula

C₁₀H₁₀F₂O₂

SMILES

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

InChI

InChI=1S/C10H10F2O2/c1-2-9(13)7-3-5-8(6-4-7)14-10(11)12/h3-6,10H,2H2,1H3

InChIKey

NKRQQCHFLGGBJT-UHFFFAOYSA-N

Compound name

1-[4-(difluoromethoxy)phenyl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 36
Patents: 200.06488 Da
Monoisotopic Mass: 3.3
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]+	201.072156	138.9
[M+Na]+	223.054098	146.7
[M-H]-	199.057604	140.0
[M+NH4]+	218.098703	158.0
[M+K]+	239.028038	145.0
[M+H-H2O]+	183.062140	131.3
[M+HCOO]-	245.063081	159.7
[M+CH3COO]-	259.078731	185.8
[M+Na-2H]-	221.039546	142.3
[M]+	200.06433142	138.2
[M]-	200.06542858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe