CID 135459359

449745-74-8

Structural Information

Molecular Formula
C15H11N3O3S
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O3S/c19-14-12-3-1-2-4-13(12)16-15(17-14)22-9-10-5-7-11(8-6-10)18(20)21/h1-8H,9H2,(H,16,17,19)
InChIKey
ASHQVUBDHNQTIG-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.05212 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05940 165.5
[M+Na]+ 336.04134 173.4
[M-H]- 312.04484 169.5
[M+NH4]+ 331.08594 177.1
[M+K]+ 352.01528 162.7
[M+H-H2O]+ 296.04938 161.1
[M+HCOO]- 358.05032 181.4
[M+CH3COO]- 372.06597 195.5
[M+Na-2H]- 334.02679 173.1
[M]+ 313.05157 165.0
[M]- 313.05267 165.0
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.