CID 5724

Zenarestat

Structural Information

Molecular Formula
C17H11BrClFN2O4
SMILES
C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
InChI
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
InChIKey
SXONDGSPUVNZLO-UHFFFAOYSA-N
Compound name
2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

50
References

4354
Patents

439.9575 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.96478 183.4
[M+Na]+ 462.94672 198.5
[M-H]- 438.95022 189.5
[M+NH4]+ 457.99132 195.9
[M+K]+ 478.92066 184.2
[M+H-H2O]+ 422.95476 180.7
[M+HCOO]- 484.95570 194.6
[M+CH3COO]- 498.97135 221.3
[M+Na-2H]- 460.93217 186.6
[M]+ 439.95695 206.5
[M]- 439.95805 206.5
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