CID 5289162

756813-87-3

Structural Information

Molecular Formula
C18H11Cl2N3O4
SMILES
C1=CN=C(N=C1)OC2=CC(=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
InChIKey
VNDRRWBKNSHALL-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorobenzoyl)amino]-5-pyrimidin-2-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

26
Patents

403.01266 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.01994 184.5
[M+Na]+ 426.00188 193.3
[M-H]- 402.00538 190.2
[M+NH4]+ 421.04648 192.6
[M+K]+ 441.97582 187.0
[M+H-H2O]+ 386.00992 175.1
[M+HCOO]- 448.01086 195.2
[M+CH3COO]- 462.02651 218.4
[M+Na-2H]- 423.98733 187.2
[M]+ 403.01211 189.2
[M]- 403.01321 189.2
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