CID 63830

72875-78-6

Structural Information

Molecular Formula
C27H15Br2N3OS
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=CC=CC=C4C5=NC6=CC=CC=C6S5
InChI
InChI=1S/C27H15Br2N3OS/c28-17-14-19-24(20(29)15-17)31-25(16-8-2-1-3-9-16)32(27(19)33)22-12-6-4-10-18(22)26-30-21-11-5-7-13-23(21)34-26/h1-15H
InChIKey
NMCPXNSSBDZQRO-UHFFFAOYSA-N
Compound name
3-[2-(1,3-benzothiazol-2-yl)phenyl]-6,8-dibromo-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.93024 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.93752 195.6
[M+Na]+ 609.91946 208.2
[M-H]- 585.92296 208.6
[M+NH4]+ 604.96406 205.9
[M+K]+ 625.89340 193.5
[M+H-H2O]+ 569.92750 203.2
[M+HCOO]- 631.92844 205.7
[M+CH3COO]- 645.94409 206.7
[M+Na-2H]- 607.90491 199.7
[M]+ 586.92969 232.5
[M]- 586.93079 232.5
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.