CID 63521

Brn 1049672

Structural Information

Molecular Formula
C18H10Br2ClN3O2S
SMILES
C1=CC=C(C(=C1)OCC2=NC3=CC(=C(C=C3C(=O)N2C4=NC=CS4)Br)Br)Cl
InChI
InChI=1S/C18H10Br2ClN3O2S/c19-11-7-10-14(8-12(11)20)23-16(9-26-15-4-2-1-3-13(15)21)24(17(10)25)18-22-5-6-27-18/h1-8H,9H2
InChIKey
DRTPKUFXZKEPFC-UHFFFAOYSA-N
Compound name
6,7-dibromo-2-[(2-chlorophenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.8549 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.86218 169.2
[M+Na]+ 547.84412 184.5
[M-H]- 523.84762 180.2
[M+NH4]+ 542.88872 182.5
[M+K]+ 563.81806 168.3
[M+H-H2O]+ 507.85216 177.9
[M+HCOO]- 569.85310 177.9
[M+CH3COO]- 583.86875 182.7
[M+Na-2H]- 545.82957 174.5
[M]+ 524.85435 210.4
[M]- 524.85545 210.4
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.