CID 3056020

Piperazine 1,4-bis(4-(2-(4-nitrophenyl)-4-oxo-3(4h)-quinazolinyl)benzoate)

Structural Information

Molecular Formula
C21H13N3O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H13N3O5/c25-20-17-3-1-2-4-18(17)22-19(13-5-11-16(12-6-13)24(28)29)23(20)15-9-7-14(8-10-15)21(26)27/h1-12H,(H,26,27)
InChIKey
FARWOQFBYXEUEE-UHFFFAOYSA-N
Compound name
4-[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0855 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09278 188.0
[M+Na]+ 410.07472 194.9
[M-H]- 386.07822 195.2
[M+NH4]+ 405.11932 194.9
[M+K]+ 426.04866 185.1
[M+H-H2O]+ 370.08276 180.7
[M+HCOO]- 432.08370 206.8
[M+CH3COO]- 446.09935 212.8
[M+Na-2H]- 408.06017 194.8
[M]+ 387.08495 186.9
[M]- 387.08605 186.9
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.