CID 5326885

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

Structural Information

Molecular Formula
C18H15Cl3N2O5
SMILES
C1=CC(=C(C=C1OCCCC(=O)O)Cl)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
InChIKey
FYQVFMLCZJZZEM-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

444.00467 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.01195 192.5
[M+Na]+ 466.99389 199.6
[M-H]- 442.99739 196.7
[M+NH4]+ 462.03849 202.3
[M+K]+ 482.96783 194.0
[M+H-H2O]+ 427.00193 187.4
[M+HCOO]- 489.00287 200.3
[M+CH3COO]- 503.01852 227.3
[M+Na-2H]- 464.97934 191.1
[M]+ 444.00412 198.8
[M]- 444.00522 198.8
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