CID 63811

Brn 1036667

Structural Information

Molecular Formula
C17H10Br2N4OS
SMILES
CC1=NN=C(S1)N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)C4=CC=CC=C4
InChI
InChI=1S/C17H10Br2N4OS/c1-9-21-22-17(25-9)23-15(10-5-3-2-4-6-10)20-14-12(16(23)24)7-11(18)8-13(14)19/h2-8H,1H3
InChIKey
ILYWLJYTNDATPD-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.8942 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.90148 159.5
[M+Na]+ 498.88342 174.6
[M-H]- 474.88692 169.7
[M+NH4]+ 493.92802 172.7
[M+K]+ 514.85736 158.9
[M+H-H2O]+ 458.89146 168.1
[M+HCOO]- 520.89240 171.2
[M+CH3COO]- 534.90805 173.3
[M+Na-2H]- 496.86887 165.5
[M]+ 475.89365 198.3
[M]- 475.89475 198.3
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.