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: 36
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]+	199.05652	136.8
[M+Na]+	221.03846	146.2
[M-H]-	197.04196	138.3
[M+NH4]+	216.08306	156.5
[M+K]+	237.01240	143.6
[M+H-H2O]+	181.04650	129.6
[M+HCOO]-	243.04744	158.8
[M+CH3COO]-	257.06309	183.9
[M+Na-2H]-	219.02391	140.8
[M]+	198.04869	136.2
[M]-	198.04979	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe