CID 68748152

Methyl 6-chloro-3-fluoro-2-methylbenzoate

Structural Information

Molecular Formula

C₉H₈ClFO₂

SMILES

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

InChI

InChI=1S/C9H8ClFO2/c1-5-7(11)4-3-6(10)8(5)9(12)13-2/h3-4H,1-2H3

InChIKey

XSIQLKKLCBHNJS-UHFFFAOYSA-N

Compound name

methyl 6-chloro-3-fluoro-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 202.01968 Da
Monoisotopic Mass: 2.9
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]+	203.02696	137.3
[M+Na]+	225.00890	150.9
[M+NH4]+	220.05350	145.4
[M+K]+	240.98284	144.5
[M-H]-	201.01240	137.8
[M+Na-2H]-	222.99435	143.4
[M]+	202.01913	139.6
[M]-	202.02023	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe