CID 54593284

2-[(dimethylcarbamoyl)amino]-5-methylbenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₃

SMILES

CC1=CC(=C(C=C1)NC(=O)N(C)C)C(=O)O

InChI

InChI=1S/C11H14N2O3/c1-7-4-5-9(8(6-7)10(14)15)12-11(16)13(2)3/h4-6H,1-3H3,(H,12,16)(H,14,15)

InChIKey

ABCLDHGRVRRQTH-UHFFFAOYSA-N

Compound name

2-(dimethylcarbamoylamino)-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.10045 Da
Monoisotopic Mass: 1.6
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]+	223.107726	148.8
[M+Na]+	245.089668	155.2
[M-H]-	221.093174	152.9
[M+NH4]+	240.134273	166.6
[M+K]+	261.063608	154.8
[M+H-H2O]+	205.097710	142.2
[M+HCOO]-	267.098651	172.8
[M+CH3COO]-	281.114301	195.4
[M+Na-2H]-	243.075116	151.3
[M]+	222.09990142	149.5
[M]-	222.10099858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.