CID 391591

Nsc691075

Structural Information

Molecular Formula
C16H15N3OS
SMILES
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCCN
InChI
InChI=1S/C16H15N3OS/c17-10-11-21-16-18-14-9-5-4-8-13(14)15(20)19(16)12-6-2-1-3-7-12/h1-9H,10-11,17H2
InChIKey
QQKRHHIDYRJRSP-UHFFFAOYSA-N
Compound name
2-(2-aminoethylsulfanyl)-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0936 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 166.0
[M+Na]+ 320.08282 175.7
[M-H]- 296.08632 170.7
[M+NH4]+ 315.12742 179.8
[M+K]+ 336.05676 168.7
[M+H-H2O]+ 280.09086 157.0
[M+HCOO]- 342.09180 182.6
[M+CH3COO]- 356.10745 177.0
[M+Na-2H]- 318.06827 171.0
[M]+ 297.09305 167.9
[M]- 297.09415 167.9
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.