CID 5326886

4-{4-[3-(2,4-dichloro-benzoyl)-ureido]-2,3-dimethyl-phenoxy}-butyric acid

Structural Information

Molecular Formula
C20H20Cl2N2O5
SMILES
CC1=C(C=CC(=C1C)OCCCC(=O)O)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)
InChIKey
FCEMCUPAYRPTLS-UHFFFAOYSA-N
Compound name
4-[4-[(2,4-dichlorobenzoyl)carbamoylamino]-2,3-dimethylphenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

438.07492 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.08220 197.8
[M+Na]+ 461.06414 205.0
[M-H]- 437.06764 203.2
[M+NH4]+ 456.10874 207.9
[M+K]+ 477.03808 199.6
[M+H-H2O]+ 421.07218 191.6
[M+HCOO]- 483.07312 210.1
[M+CH3COO]- 497.08877 230.3
[M+Na-2H]- 459.04959 195.4
[M]+ 438.07437 204.7
[M]- 438.07547 204.7
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