CID 3088585

118526-05-9

Structural Information

Molecular Formula
C30H24Br2N4O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N3C(=NC4=C(C3=O)C=C(C=C4Br)Br)COC5=CC=C(C=C5)C
InChI
InChI=1S/C30H24Br2N4O2S/c1-18-3-7-21(8-4-18)33-30(39)34-22-9-11-23(12-10-22)36-27(17-38-24-13-5-19(2)6-14-24)35-28-25(29(36)37)15-20(31)16-26(28)32/h3-16H,17H2,1-2H3,(H2,33,34,39)
InChIKey
MONBKBMUNUUENZ-UHFFFAOYSA-N
Compound name
1-[4-[6,8-dibromo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.99866 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.00594 201.4
[M+Na]+ 684.98788 199.4
[M+NH4]+ 680.03248 202.6
[M+K]+ 700.96182 202.2
[M-H]- 660.99138 206.3
[M+Na-2H]- 682.97333 205.4
[M]+ 661.99811 202.0
[M]- 661.99921 202.0
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.