CID 11980060

Piperazine 1,4-bis(4-(2-(3,5-dinitrophenyl)-4-oxo-3(4h)-quinazolinyl)benzoate)

Structural Information

Molecular Formula
C21H12N4O7
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H12N4O7/c26-20-17-3-1-2-4-18(17)22-19(23(20)14-7-5-12(6-8-14)21(27)28)13-9-15(24(29)30)11-16(10-13)25(31)32/h1-11H,(H,27,28)
InChIKey
WFHDSQVUNSOERH-UHFFFAOYSA-N
Compound name
4-[2-(3,5-dinitrophenyl)-4-oxoquinazolin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0706 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07788 196.3
[M+Na]+ 455.05982 200.4
[M-H]- 431.06332 203.3
[M+NH4]+ 450.10442 199.8
[M+K]+ 471.03376 187.7
[M+H-H2O]+ 415.06786 192.6
[M+HCOO]- 477.06880 214.8
[M+CH3COO]- 491.08445 215.6
[M+Na-2H]- 453.04527 204.7
[M]+ 432.07005 193.4
[M]- 432.07115 193.4
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.