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 178.4
[M+Na]+ 558.97732 187.0
[M-H]- 534.98082 186.6
[M+NH4]+ 554.02192 189.2
[M+K]+ 574.95126 170.2
[M+H-H2O]+ 518.98536 183.6
[M+HCOO]- 580.98630 187.5
[M+CH3COO]- 595.00195 243.3
[M+Na-2H]- 556.96277 181.6
[M]+ 535.98755 215.0
[M]- 535.98865 215.0
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.