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
1
Annotation Hits

1
References

1
Patents

208.0848 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.09208 144.6
[M+Na]+ 231.07402 150.5
[M-H]- 207.07752 148.5
[M+NH4]+ 226.11862 162.7
[M+K]+ 247.04796 150.3
[M+H-H2O]+ 191.08206 138.0
[M+HCOO]- 253.08300 169.0
[M+CH3COO]- 267.09865 191.1
[M+Na-2H]- 229.05947 148.4
[M]+ 208.08425 144.5
[M]- 208.08535 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe