CID 3055861

73013-14-6

Structural Information

Molecular Formula
C16H9Cl3N2O3
SMILES
C1=CC=C(C(=C1)C2=NC3=C(C=C(C=C3Cl)Cl)C(=O)N2CC(=O)O)Cl
InChI
InChI=1S/C16H9Cl3N2O3/c17-8-5-10-14(12(19)6-8)20-15(9-3-1-2-4-11(9)18)21(16(10)24)7-13(22)23/h1-6H,7H2,(H,22,23)
InChIKey
WXIZYQXWFBQODA-UHFFFAOYSA-N
Compound name
2-[6,8-dichloro-2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.96786 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.97514 175.4
[M+Na]+ 404.95708 188.1
[M-H]- 380.96058 178.2
[M+NH4]+ 400.00168 186.9
[M+K]+ 420.93102 180.7
[M+H-H2O]+ 364.96512 168.3
[M+HCOO]- 426.96606 179.4
[M+CH3COO]- 440.98171 185.5
[M+Na-2H]- 402.94253 177.7
[M]+ 381.96731 181.4
[M]- 381.96841 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.