CID 6435930

4(3h)-quinazolinone, 3-(5-nitro-2-pyridyl)-2-(o-nitrostyryl)-

Structural Information

Molecular Formula
C21H13N5O5
SMILES
C1=CC=C(C(=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2C4=NC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H13N5O5/c27-21-16-6-2-3-7-17(16)23-20(11-9-14-5-1-4-8-18(14)26(30)31)24(21)19-12-10-15(13-22-19)25(28)29/h1-13H/b11-9+
InChIKey
ZKYRJYXVXKAAFY-PKNBQFBNSA-N
Compound name
2-[(E)-2-(2-nitrophenyl)ethenyl]-3-(5-nitropyridin-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.09167 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09895 197.0
[M+Na]+ 438.08089 201.8
[M-H]- 414.08439 203.7
[M+NH4]+ 433.12549 200.7
[M+K]+ 454.05483 187.2
[M+H-H2O]+ 398.08893 192.2
[M+HCOO]- 460.08987 216.3
[M+CH3COO]- 474.10552 214.1
[M+Na-2H]- 436.06634 207.0
[M]+ 415.09112 193.6
[M]- 415.09222 193.6
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.