CID 13489923

86239-00-1

Structural Information

Molecular Formula

C₁₀H₁₁FO₂

SMILES

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

InChI

InChI=1S/C10H11FO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3

InChIKey

XXAHBQYWMMITFM-UHFFFAOYSA-N

Compound name

ethyl 3-fluoro-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 72
Patents: 182.07431 Da
Monoisotopic Mass: 2.6
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]+	183.08159	135.2
[M+Na]+	205.06353	144.2
[M-H]-	181.06703	138.1
[M+NH4]+	200.10813	155.7
[M+K]+	221.03747	142.7
[M+H-H2O]+	165.07157	128.9
[M+HCOO]-	227.07251	158.1
[M+CH3COO]-	241.08816	182.7
[M+Na-2H]-	203.04898	139.8
[M]+	182.07376	136.6
[M]-	182.07486	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe