CID 59745228

705250-75-5

Structural Information

Molecular Formula

C₁₀H₈F₂O₂

SMILES

COC(=O)/C=C/C1=CC(=CC(=C1)F)F

InChI

InChI=1S/C10H8F2O2/c1-14-10(13)3-2-7-4-8(11)6-9(12)5-7/h2-6H,1H3/b3-2+

InChIKey

TUXPCMOFNRGWEC-NSCUHMNNSA-N

Compound name

methyl (E)-3-(3,5-difluorophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 198.04924 Da
Monoisotopic Mass: 2.4
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]+	199.056516	136.8
[M+Na]+	221.038458	146.2
[M-H]-	197.041964	138.3
[M+NH4]+	216.083063	156.5
[M+K]+	237.012398	143.6
[M+H-H2O]+	181.046500	129.6
[M+HCOO]-	243.047441	158.8
[M+CH3COO]-	257.063091	183.9
[M+Na-2H]-	219.023906	140.8
[M]+	198.04869142	136.2
[M]-	198.04978858	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe