CID 3059847

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

Structural Information

Molecular Formula
C21H22Br2N4OS
SMILES
CCC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1CCN(CC)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H22Br2N4OS/c1-3-18-25-19-16(12-14(22)13-17(19)23)20(28)27(18)11-10-26(4-2)21(29)24-15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,24,29)
InChIKey
QIGXICIPSTVUEI-UHFFFAOYSA-N
Compound name
1-[2-(6,8-dibromo-2-ethyl-4-oxoquinazolin-3-yl)ethyl]-1-ethyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.9881 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.99538 177.8
[M+Na]+ 558.97732 186.8
[M-H]- 534.98082 186.0
[M+NH4]+ 554.02192 188.7
[M+K]+ 574.95126 169.5
[M+H-H2O]+ 518.98536 182.9
[M+HCOO]- 580.98630 187.7
[M+CH3COO]- 595.00195 242.6
[M+Na-2H]- 556.96277 181.8
[M]+ 535.98755 214.9
[M]- 535.98865 214.9
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.