CID 3059844

77301-15-6

Structural Information

Molecular Formula
C22H25BrN4OS
SMILES
CCC1=NC2=C(C=C(C=C2)Br)C(=O)N1CCN(C(C)C)C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C22H25BrN4OS/c1-4-20-25-19-11-10-16(23)14-18(19)21(28)27(20)13-12-26(15(2)3)22(29)24-17-8-6-5-7-9-17/h5-11,14-15H,4,12-13H2,1-3H3,(H,24,29)
InChIKey
OAROLKLINOYIGY-UHFFFAOYSA-N
Compound name
1-[2-(6-bromo-2-ethyl-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

472.09326 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.10054 187.4
[M+Na]+ 495.08248 191.0
[M+NH4]+ 490.12708 190.9
[M+K]+ 511.05642 188.6
[M-H]- 471.08598 190.5
[M+Na-2H]- 493.06793 191.8
[M]+ 472.09271 188.0
[M]- 472.09381 188.0
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.