CID 46861929

Qnz46

Structural Information

Molecular Formula
C24H17N3O6
SMILES
COC1=CC2=C(C=C1)N=C(N(C2=O)C3=CC=C(C=C3)C(=O)O)/C=C/C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H17N3O6/c1-33-19-10-11-21-20(14-19)23(28)26(17-8-6-16(7-9-17)24(29)30)22(25-21)12-5-15-3-2-4-18(13-15)27(31)32/h2-14H,1H3,(H,29,30)/b12-5+
InChIKey
GNLVJIICVWDSNI-LFYBBSHMSA-N
Compound name
4-[6-methoxy-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

443.11172 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.11900 204.5
[M+Na]+ 466.10094 210.7
[M-H]- 442.10444 211.5
[M+NH4]+ 461.14554 209.1
[M+K]+ 482.07488 200.8
[M+H-H2O]+ 426.10898 196.5
[M+HCOO]- 488.10992 222.4
[M+CH3COO]- 502.12557 223.6
[M+Na-2H]- 464.08639 209.2
[M]+ 443.11117 205.2
[M]- 443.11227 205.2
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

patents stripe