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 194.5
[M+Na]+ 495.08248 203.5
[M-H]- 471.08598 202.6
[M+NH4]+ 490.12708 205.8
[M+K]+ 511.05642 189.7
[M+H-H2O]+ 455.09052 190.8
[M+HCOO]- 517.09146 207.2
[M+CH3COO]- 531.10711 237.5
[M+Na-2H]- 493.06793 196.9
[M]+ 472.09271 216.7
[M]- 472.09381 216.7
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.