CID 1636836

1056-84-4

Structural Information

Molecular Formula
C21H14ClN3O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H14ClN3O3S/c22-15-7-11-16(12-8-15)24-20(26)18-3-1-2-4-19(18)23-21(24)29-13-14-5-9-17(10-6-14)25(27)28/h1-12H,13H2
InChIKey
FXNYBTSDYFGURJ-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

423.04443 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.05171 196.0
[M+Na]+ 446.03365 204.3
[M-H]- 422.03715 203.8
[M+NH4]+ 441.07825 204.1
[M+K]+ 462.00759 192.1
[M+H-H2O]+ 406.04169 189.7
[M+HCOO]- 468.04263 207.5
[M+CH3COO]- 482.05828 217.9
[M+Na-2H]- 444.01910 201.2
[M]+ 423.04388 199.3
[M]- 423.04498 199.3
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.