CID 350217

4-(3,3-dimethylureido)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

CN(C)C(=O)NC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C10H12N2O3/c1-12(2)10(15)11-8-5-3-7(4-6-8)9(13)14/h3-6H,1-2H3,(H,11,15)(H,13,14)

InChIKey

IIWJGCYPFFTHDB-UHFFFAOYSA-N

Compound name

4-(dimethylcarbamoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 208.0848 Da
Monoisotopic Mass: 1.0
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]+	209.092076	144.6
[M+Na]+	231.074018	150.5
[M-H]-	207.077524	148.5
[M+NH4]+	226.118623	162.7
[M+K]+	247.047958	150.3
[M+H-H2O]+	191.082060	138.0
[M+HCOO]-	253.083001	169.0
[M+CH3COO]-	267.098651	191.1
[M+Na-2H]-	229.059466	148.4
[M]+	208.08425142	144.5
[M]-	208.08534858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe