CID 6478719

2-[4-[(e)-3-(4-oxo-3-phenyl-quinazolin-2-yl)prop-2-enoyl]anilino]acetic acid

Structural Information

Molecular Formula
C25H19N3O4
SMILES
C1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)/C=C/C(=O)C4=CC=C(C=C4)NCC(=O)O
InChI
InChI=1S/C25H19N3O4/c29-22(17-10-12-18(13-11-17)26-16-24(30)31)14-15-23-27-21-9-5-4-8-20(21)25(32)28(23)19-6-2-1-3-7-19/h1-15,26H,16H2,(H,30,31)/b15-14+
InChIKey
CRLWVLZABQCOKU-CCEZHUSRSA-N
Compound name
2-[4-[(E)-3-(4-oxo-3-phenylquinazolin-2-yl)prop-2-enoyl]anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.13754 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14482 201.5
[M+Na]+ 448.12676 207.7
[M-H]- 424.13026 207.9
[M+NH4]+ 443.17136 207.3
[M+K]+ 464.10070 200.5
[M+H-H2O]+ 408.13480 189.4
[M+HCOO]- 470.13574 218.9
[M+CH3COO]- 484.15139 228.2
[M+Na-2H]- 446.11221 204.6
[M]+ 425.13699 201.6
[M]- 425.13809 201.6
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

No patent data available for this compound.