CID 3088581

Thiourea, n-(4-(6-bromo-4-oxo-2-(phenoxymethyl)-3(4h)-quinazolinyl)phenyl)-n'-(4-chlorophenyl)-

Structural Information

Molecular Formula
C28H20BrClN4O2S
SMILES
C1=CC=C(C=C1)OCC2=NC3=C(C=C(C=C3)Br)C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H20BrClN4O2S/c29-18-6-15-25-24(16-18)27(35)34(26(33-25)17-36-23-4-2-1-3-5-23)22-13-11-21(12-14-22)32-28(37)31-20-9-7-19(30)8-10-20/h1-16H,17H2,(H2,31,32,37)
InChIKey
BSAMTEJDXCCCBK-UHFFFAOYSA-N
Compound name
1-[4-[6-bromo-4-oxo-2-(phenoxymethyl)quinazolin-3-yl]phenyl]-3-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.0179 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.02518 216.4
[M+Na]+ 613.00712 225.2
[M+NH4]+ 608.05172 220.7
[M+K]+ 628.98106 219.0
[M-H]- 589.01062 223.8
[M+Na-2H]- 610.99257 225.1
[M]+ 590.01735 219.6
[M]- 590.01845 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.