CID 24845744

1-(4-nitrobenzyl)-2-methyl-3-(4-methoxyphenyl)-4(3h)-quinazolinonium perchlorate

Structural Information

Molecular Formula
C23H20N3O4
SMILES
CC1=[N+](C2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)OC)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H20N3O4/c1-16-24(15-17-7-9-19(10-8-17)26(28)29)22-6-4-3-5-21(22)23(27)25(16)18-11-13-20(30-2)14-12-18/h3-14H,15H2,1-2H3/q+1
InChIKey
KUYXOPJSIGSANL-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-methyl-1-[(4-nitrophenyl)methyl]quinazolin-1-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1454 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15268 202.8
[M+Na]+ 425.13462 209.6
[M-H]- 401.13812 211.2
[M+NH4]+ 420.17922 209.8
[M+K]+ 441.10856 194.1
[M+H-H2O]+ 385.14266 197.0
[M+HCOO]- 447.14360 222.0
[M+CH3COO]- 461.15925 213.6
[M+Na-2H]- 423.12007 210.5
[M]+ 402.14485 202.8
[M]- 402.14595 202.8
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.