CID 17760483

4,5-difluoro-2-methylbenzoic acid

Structural Information

Molecular Formula

C₈H₆F₂O₂

SMILES

CC1=CC(=C(C=C1C(=O)O)F)F

InChI

InChI=1S/C8H6F2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)

InChIKey

LDMHYYGJZWDBQL-UHFFFAOYSA-N

Compound name

4,5-difluoro-2-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 172.03358 Da
Monoisotopic Mass: 2.0
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	135.2
[M+Na]+	195.02280	146.4
[M+NH4]+	190.06740	141.8
[M+K]+	210.99674	141.3
[M-H]-	171.02630	133.6
[M+Na-2H]-	193.00825	139.7
[M]+	172.03303	136.0
[M]-	172.03413	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe