CID 63829

72875-77-5

Structural Information

Molecular Formula
C26H21Br2N3OS
SMILES
CC(C)CC(C1=NC2=CC=CC=C2S1)N3C(=NC4=C(C3=O)C=C(C=C4Br)Br)C5=CC=CC=C5
InChI
InChI=1S/C26H21Br2N3OS/c1-15(2)12-21(25-29-20-10-6-7-11-22(20)33-25)31-24(16-8-4-3-5-9-16)30-23-18(26(31)32)13-17(27)14-19(23)28/h3-11,13-15,21H,12H2,1-2H3
InChIKey
ZVVDXXGQNINYSO-UHFFFAOYSA-N
Compound name
3-[1-(1,3-benzothiazol-2-yl)-3-methylbutyl]-6,8-dibromo-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.97723 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.98451 193.6
[M+Na]+ 603.96645 204.8
[M-H]- 579.96995 204.1
[M+NH4]+ 599.01105 204.3
[M+K]+ 619.94039 189.8
[M+H-H2O]+ 563.97449 201.4
[M+HCOO]- 625.97543 201.6
[M+CH3COO]- 639.99108 204.2
[M+Na-2H]- 601.95190 195.9
[M]+ 580.97668 231.7
[M]- 580.97778 231.7
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.