CID 6852165

2-((9h-purin-6-ylthio)methyl)-5-chloro-3-(2-methoxyphenyl)quinazolin-4(3h)-one

Structural Information

Molecular Formula
C21H15ClN6O2S
SMILES
COC1=CC=CC=C1N2C(=NC3=C(C2=O)C(=CC=C3)Cl)CSC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKey
UMMYTDJYDSTEMB-UHFFFAOYSA-N
Compound name
5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

144
Patents

450.06656 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07384 203.1
[M+Na]+ 473.05578 217.3
[M-H]- 449.05928 207.3
[M+NH4]+ 468.10038 208.8
[M+K]+ 489.02972 207.0
[M+H-H2O]+ 433.06382 192.2
[M+HCOO]- 495.06476 209.5
[M+CH3COO]- 509.08041 211.4
[M+Na-2H]- 471.04123 205.8
[M]+ 450.06601 211.2
[M]- 450.06711 211.2
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

patents stripe