CID 63314

Brn 5658744

Structural Information

Molecular Formula
C19H13Br2ClN4O3
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1CC3=NN=C(O3)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H13Br2ClN4O3/c1-10-23-18-14(6-11(20)7-15(18)21)19(27)26(10)8-16-24-25-17(29-16)9-28-13-4-2-12(22)3-5-13/h2-7H,8-9H2,1H3
InChIKey
MSPYOTRPRUBBDE-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.9043 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.91158 185.1
[M+Na]+ 560.89352 198.9
[M-H]- 536.89702 194.9
[M+NH4]+ 555.93812 194.7
[M+K]+ 576.86746 184.2
[M+H-H2O]+ 520.90156 191.3
[M+HCOO]- 582.90250 194.6
[M+CH3COO]- 596.91815 197.0
[M+Na-2H]- 558.87897 189.7
[M]+ 537.90375 226.2
[M]- 537.90485 226.2
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.