CID 107957213

2-fluoro-3-(propan-2-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₁FO₂

SMILES

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

InChI

InChI=1S/C10H11FO2/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6H,1-2H3,(H,12,13)

InChIKey

LSPSVPIJTNNZMS-UHFFFAOYSA-N

Compound name

2-fluoro-3-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 182.07431 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]+	183.081586	135.7
[M+Na]+	205.063528	144.0
[M-H]-	181.067034	137.2
[M+NH4]+	200.108133	155.3
[M+K]+	221.037468	141.9
[M+H-H2O]+	165.071570	129.8
[M+HCOO]-	227.072511	156.1
[M+CH3COO]-	241.088161	181.6
[M+Na-2H]-	203.048976	138.5
[M]+	182.07376142	134.7
[M]-	182.07485858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe