CID 1051827

672330-02-8

Structural Information

Molecular Formula
C22H17N3O3S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H17N3O3S/c1-15-6-10-17(11-7-15)24-21(26)19-4-2-3-5-20(19)23-22(24)29-14-16-8-12-18(13-9-16)25(27)28/h2-13H,14H2,1H3
InChIKey
IZKNAPRUQYPEHE-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

403.09906 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10634 194.4
[M+Na]+ 426.08828 202.1
[M-H]- 402.09178 202.5
[M+NH4]+ 421.13288 202.6
[M+K]+ 442.06222 190.4
[M+H-H2O]+ 386.09632 187.4
[M+HCOO]- 448.09726 210.3
[M+CH3COO]- 462.11291 217.3
[M+Na-2H]- 424.07373 199.7
[M]+ 403.09851 195.7
[M]- 403.09961 195.7
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

No patent data available for this compound.