CID 3088583

Thiourea, n-(4-bromophenyl)-n'-(4-(4-oxo-2-(phenoxymethyl)-3(4h)-quinazolinyl)phenyl)-

Structural Information

Molecular Formula
C28H21BrN4O2S
SMILES
C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Br
InChI
InChI=1S/C28H21BrN4O2S/c29-19-10-12-20(13-11-19)30-28(36)31-21-14-16-22(17-15-21)33-26(18-35-23-6-2-1-3-7-23)32-25-9-5-4-8-24(25)27(33)34/h1-17H,18H2,(H2,30,31,36)
InChIKey
DFZFGLUZCJCNDX-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0569 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.06418 213.3
[M+Na]+ 579.04612 222.1
[M-H]- 555.04962 225.3
[M+NH4]+ 574.09072 219.4
[M+K]+ 595.02006 207.2
[M+H-H2O]+ 539.05416 208.1
[M+HCOO]- 601.05510 226.9
[M+CH3COO]- 615.07075 222.0
[M+Na-2H]- 577.03157 218.7
[M]+ 556.05635 232.7
[M]- 556.05745 232.7
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.