CID 3055864

73013-19-1

Structural Information

Molecular Formula
C17H12Cl2N2O3
SMILES
CC(C(=O)O)N1C(=NC2=C(C1=O)C=C(C=C2Cl)Cl)C3=CC=CC=C3
InChI
InChI=1S/C17H12Cl2N2O3/c1-9(17(23)24)21-15(10-5-3-2-4-6-10)20-14-12(16(21)22)7-11(18)8-13(14)19/h2-9H,1H3,(H,23,24)
InChIKey
HJBQZGBVVQOROQ-UHFFFAOYSA-N
Compound name
2-(6,8-dichloro-4-oxo-2-phenylquinazolin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0225 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.029776 174.7
[M+Na]+ 385.011718 186.1
[M-H]- 361.015224 178.5
[M+NH4]+ 380.056323 186.6
[M+K]+ 400.985658 179.1
[M+H-H2O]+ 345.019760 167.0
[M+HCOO]- 407.020701 182.9
[M+CH3COO]- 421.036351 185.2
[M+Na-2H]- 382.997166 177.2
[M]+ 362.02195142 180.0
[M]- 362.02304858 180.0
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.