CID 18925635

5-(difluoromethoxy)-2-methylbenzoic acid

Structural Information

Molecular Formula

C₉H₈F₂O₃

SMILES

CC1=C(C=C(C=C1)OC(F)F)C(=O)O

InChI

InChI=1S/C9H8F2O3/c1-5-2-3-6(14-9(10)11)4-7(5)8(12)13/h2-4,9H,1H3,(H,12,13)

InChIKey

XEUPBYMJZYUGHQ-UHFFFAOYSA-N

Compound name

5-(difluoromethoxy)-2-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 202.04414 Da
Monoisotopic Mass: 2.7
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]+	203.05142	142.5
[M+Na]+	225.03336	152.4
[M+NH4]+	220.07796	148.3
[M+K]+	241.00730	148.1
[M-H]-	201.03686	140.1
[M+Na-2H]-	223.01881	146.2
[M]+	202.04359	142.9
[M]-	202.04469	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe