CID 3088582

118526-02-6

Structural Information

Molecular Formula
C28H19Br2ClN4O2S
SMILES
C1=CC=C(C=C1)OCC2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H19Br2ClN4O2S/c29-17-14-23-26(24(30)15-17)34-25(16-37-22-4-2-1-3-5-22)35(27(23)36)21-12-10-20(11-13-21)33-28(38)32-19-8-6-18(31)7-9-19/h1-15H,16H2,(H2,32,33,38)
InChIKey
ICXREPYQVJDYGD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-[6,8-dibromo-4-oxo-2-(phenoxymethyl)quinazolin-3-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.9284 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.93568 201.8
[M+Na]+ 690.91762 200.4
[M+NH4]+ 685.96222 203.3
[M+K]+ 706.89156 202.6
[M-H]- 666.92112 206.7
[M+Na-2H]- 688.90307 206.0
[M]+ 667.92785 202.6
[M]- 667.92895 202.6
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.