CID 22072837

Methyl 3,4-difluoro-2-methylbenzoate

Structural Information

Molecular Formula

C₉H₈F₂O₂

SMILES

CC1=C(C=CC(=C1F)F)C(=O)OC

InChI

InChI=1S/C9H8F2O2/c1-5-6(9(12)13-2)3-4-7(10)8(5)11/h3-4H,1-2H3

InChIKey

RKSMUWMDZDLGGA-UHFFFAOYSA-N

Compound name

methyl 3,4-difluoro-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 186.04924 Da
Monoisotopic Mass: 2.3
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	139.5
[M+Na]+	209.03846	151.1
[M+NH4]+	204.08306	146.3
[M+K]+	225.01240	145.4
[M-H]-	185.04196	138.4
[M+Na-2H]-	207.02391	144.3
[M]+	186.04869	140.7
[M]-	186.04979	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe