CID 3059839

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

Structural Information

Molecular Formula
C20H20Br2N4OS
SMILES
CCN(CCN1C(=NC2=C(C1=O)C=C(C=C2Br)Br)C)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C20H20Br2N4OS/c1-3-25(20(28)24-15-7-5-4-6-8-15)9-10-26-13(2)23-18-16(19(26)27)11-14(21)12-17(18)22/h4-8,11-12H,3,9-10H2,1-2H3,(H,24,28)
InChIKey
AEVKWMZSQCUWQX-UHFFFAOYSA-N
Compound name
1-[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)ethyl]-1-ethyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.9725 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.97978 174.0
[M+Na]+ 544.96172 183.4
[M-H]- 520.96522 182.4
[M+NH4]+ 540.00632 185.4
[M+K]+ 560.93566 166.3
[M+H-H2O]+ 504.96976 179.3
[M+HCOO]- 566.97070 184.2
[M+CH3COO]- 580.98635 240.5
[M+Na-2H]- 542.94717 178.5
[M]+ 521.97195 211.0
[M]- 521.97305 211.0
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.