CID 517980

3-(2,5-difluoro-phenyl)-acrylic acid

Structural Information

Molecular Formula

C₉H₆F₂O₂

SMILES

C1=CC(=C(C=C1F)C=CC(=O)O)F

InChI

InChI=1S/C9H6F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)

InChIKey

XAWHCSKPALFWBI-UHFFFAOYSA-N

Compound name

3-(2,5-difluorophenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 262
Patents: 184.03358 Da
Monoisotopic Mass: 2.1
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]+	185.04086	132.6
[M+Na]+	207.02280	141.9
[M-H]-	183.02630	132.9
[M+NH4]+	202.06740	152.1
[M+K]+	222.99674	138.6
[M+H-H2O]+	167.03084	125.8
[M+HCOO]-	229.03178	153.4
[M+CH3COO]-	243.04743	178.9
[M+Na-2H]-	205.00825	136.6
[M]+	184.03303	129.9
[M]-	184.03413	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe