CID 1615917

1059-78-5

Structural Information

Molecular Formula
C23H19N3O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H19N3O4S/c1-2-30-19-13-11-17(12-14-19)25-22(27)20-5-3-4-6-21(20)24-23(25)31-15-16-7-9-18(10-8-16)26(28)29/h3-14H,2,15H2,1H3
InChIKey
KOFSHVGNOBCFKI-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.10962 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11690 202.1
[M+Na]+ 456.09884 208.8
[M-H]- 432.10234 210.0
[M+NH4]+ 451.14344 208.8
[M+K]+ 472.07278 197.7
[M+H-H2O]+ 416.10688 194.5
[M+HCOO]- 478.10782 217.7
[M+CH3COO]- 492.12347 222.3
[M+Na-2H]- 454.08429 207.2
[M]+ 433.10907 204.9
[M]- 433.11017 204.9
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.