CID 6484070

3-[(dimethylamino)methyl]benzoic acid hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-11(2)7-8-4-3-5-9(6-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)

InChIKey

JOHOBHQNCZAHOU-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 124
Patents: 179.09464 Da
Monoisotopic Mass: -0.8
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]+	180.101916	138.0
[M+Na]+	202.083858	144.7
[M-H]-	178.087364	141.9
[M+NH4]+	197.128463	157.8
[M+K]+	218.057798	144.0
[M+H-H2O]+	162.091900	132.0
[M+HCOO]-	224.092841	161.9
[M+CH3COO]-	238.108491	185.2
[M+Na-2H]-	200.069306	142.8
[M]+	179.09409142	138.8
[M]-	179.09518858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe