CID 63068226

3-[(dimethylamino)methyl]-4-fluorobenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂FNO₂

SMILES

CN(C)CC1=C(C=CC(=C1)C(=O)O)F

InChI

InChI=1S/C10H12FNO2/c1-12(2)6-8-5-7(10(13)14)3-4-9(8)11/h3-5H,6H2,1-2H3,(H,13,14)

InChIKey

KHVPFKGFPVPONL-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]-4-fluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.0852 Da
Monoisotopic Mass: -0.9
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]+	198.092476	140.1
[M+Na]+	220.074418	147.8
[M-H]-	196.077924	142.9
[M+NH4]+	215.119023	159.4
[M+K]+	236.048358	146.6
[M+H-H2O]+	180.082460	133.3
[M+HCOO]-	242.083401	162.9
[M+CH3COO]-	256.099051	189.1
[M+Na-2H]-	218.059866	143.6
[M]+	197.08465142	140.1
[M]-	197.08574858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.