CID 55268128

2-(3-(difluoromethyl)phenyl)acetic acid

Structural Information

Molecular Formula

C₉H₈F₂O₂

SMILES

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

InChI

InChI=1S/C9H8F2O2/c10-9(11)7-3-1-2-6(4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)

InChIKey

KDYGLVQGRMDQBI-UHFFFAOYSA-N

Compound name

2-[3-(difluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.04924 Da
Monoisotopic Mass: 2.2
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]+	187.05652	134.8
[M+Na]+	209.03846	142.5
[M-H]-	185.04196	134.6
[M+NH4]+	204.08306	153.7
[M+K]+	225.01240	140.2
[M+H-H2O]+	169.04650	127.6
[M+HCOO]-	231.04744	154.4
[M+CH3COO]-	245.06309	180.1
[M+Na-2H]-	207.02391	138.1
[M]+	186.04869	131.7
[M]-	186.04979	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe