CID 3059843

77301-14-5

Structural Information

Molecular Formula
C21H23BrN4OS
SMILES
CCC1=NC2=C(C=C(C=C2)Br)C(=O)N1CCN(CC)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H23BrN4OS/c1-3-19-24-18-11-10-15(22)14-17(18)20(27)26(19)13-12-25(4-2)21(28)23-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKey
YOQAHAWKGDEMPE-UHFFFAOYSA-N
Compound name
1-[2-(6-bromo-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

458.0776 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08488 185.0
[M+Na]+ 481.06682 189.1
[M+NH4]+ 476.11142 188.8
[M+K]+ 497.04076 186.1
[M-H]- 457.07032 188.3
[M+Na-2H]- 479.05227 189.8
[M]+ 458.07705 185.8
[M]- 458.07815 185.8
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.