CID 3064668

105288-42-4

Structural Information

Molecular Formula
C23H17Br2ClN4O2S
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=C(C=C(C=C3)NC(=S)NC4=CC=C(C=C4)Cl)OC
InChI
InChI=1S/C23H17Br2ClN4O2S/c1-12-27-21-17(9-13(24)10-18(21)25)22(31)30(12)19-8-7-16(11-20(19)32-2)29-23(33)28-15-5-3-14(26)4-6-15/h3-11H,1-2H3,(H2,28,29,33)
InChIKey
OUFVDCORWNAHQO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)-3-methoxyphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.9127 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.91998 189.7
[M+Na]+ 628.90192 187.4
[M+NH4]+ 623.94652 191.0
[M+K]+ 644.87586 190.9
[M-H]- 604.90542 193.2
[M+Na-2H]- 626.88737 192.6
[M]+ 605.91215 189.9
[M]- 605.91325 189.9
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.