CID 3059840

Thiourea, n-(2-(6,8-dibromo-2-methyl-4-oxo-3(4h)-quinazolinyl)ethyl)-n-(1-methylethyl)-n'-phenyl-

Structural Information

Molecular Formula
C21H22Br2N4OS
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1CCN(C(C)C)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H22Br2N4OS/c1-13(2)26(21(29)25-16-7-5-4-6-8-16)9-10-27-14(3)24-19-17(20(27)28)11-15(22)12-18(19)23/h4-8,11-13H,9-10H2,1-3H3,(H,25,29)
InChIKey
SUBLUQYGFHEVRS-UHFFFAOYSA-N
Compound name
1-[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-phenyl-1-propan-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.9881 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.99538 172.3
[M+Na]+ 558.97732 167.6
[M+NH4]+ 554.02192 173.4
[M+K]+ 574.95126 173.0
[M-H]- 534.98082 174.5
[M+Na-2H]- 556.96277 174.6
[M]+ 535.98755 171.4
[M]- 535.98865 171.4
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.