CID 520772

2,3-difluorophenylacetic acid

Structural Information

Molecular Formula

C₈H₆F₂O₂

SMILES

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

InChI

InChI=1S/C8H6F2O2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)

InChIKey

UXSQXUSJGPVOKT-UHFFFAOYSA-N

Compound name

2-(2,3-difluorophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 553
Patents: 172.03358 Da
Monoisotopic Mass: 1.6
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]+	173.04086	129.1
[M+Na]+	195.02280	138.5
[M-H]-	171.02630	129.5
[M+NH4]+	190.06740	149.1
[M+K]+	210.99674	136.0
[M+H-H2O]+	155.03084	122.4
[M+HCOO]-	217.03178	150.1
[M+CH3COO]-	231.04743	177.4
[M+Na-2H]-	193.00825	133.7
[M]+	172.03303	126.8
[M]-	172.03413	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe