CID 3088589

118526-09-3

Structural Information

Molecular Formula
C29H22BrClN4O2S
SMILES
CC1=CC=C(C=C1)OCC2=NC3=C(C=C(C=C3)Br)C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H22BrClN4O2S/c1-18-2-13-24(14-3-18)37-17-27-34-26-15-4-19(30)16-25(26)28(36)35(27)23-11-9-22(10-12-23)33-29(38)32-21-7-5-20(31)6-8-21/h2-16H,17H2,1H3,(H2,32,33,38)
InChIKey
KHTMQUHAOUODIQ-UHFFFAOYSA-N
Compound name
1-[4-[6-bromo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.03357 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.04085 221.4
[M+Na]+ 627.02279 230.2
[M+NH4]+ 622.06739 225.5
[M+K]+ 642.99673 224.0
[M-H]- 603.02629 228.8
[M+Na-2H]- 625.00824 229.6
[M]+ 604.03302 224.6
[M]- 604.03412 224.6
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.