CID 6478721

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

Structural Information

Molecular Formula
C25H18BrN3O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)/C=C/C(=O)C3=CC=C(C=C3)NCC(=O)O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H18BrN3O4/c26-17-7-11-19(12-8-17)29-23(28-21-4-2-1-3-20(21)25(29)33)14-13-22(30)16-5-9-18(10-6-16)27-15-24(31)32/h1-14,27H,15H2,(H,31,32)/b14-13+
InChIKey
BLQCZQKLCAXSAM-BUHFOSPRSA-N
Compound name
2-[4-[(E)-3-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]prop-2-enoyl]anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.04807 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.05535 208.9
[M+Na]+ 526.03729 217.3
[M-H]- 502.04079 217.4
[M+NH4]+ 521.08189 215.9
[M+K]+ 542.01123 203.7
[M+H-H2O]+ 486.04533 203.8
[M+HCOO]- 548.04627 223.8
[M+CH3COO]- 562.06192 236.0
[M+Na-2H]- 524.02274 211.9
[M]+ 503.04752 227.6
[M]- 503.04862 227.6
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.