CID 63554

Brn 1051014

Structural Information

Molecular Formula
C19H13Br2N3O3S
SMILES
COC1=CC=CC=C1OCC2=NC3=CC(=C(C=C3C(=O)N2C4=NC=CS4)Br)Br
InChI
InChI=1S/C19H13Br2N3O3S/c1-26-15-4-2-3-5-16(15)27-10-17-23-14-9-13(21)12(20)8-11(14)18(25)24(17)19-22-6-7-28-19/h2-9H,10H2,1H3
InChIKey
ASOVGPBHPZABRC-UHFFFAOYSA-N
Compound name
6,7-dibromo-2-[(2-methoxyphenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.9044 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.91168 170.7
[M+Na]+ 543.89362 184.2
[M-H]- 519.89712 181.5
[M+NH4]+ 538.93822 183.1
[M+K]+ 559.86756 169.5
[M+H-H2O]+ 503.90166 178.7
[M+HCOO]- 565.90260 182.9
[M+CH3COO]- 579.91825 183.8
[M+Na-2H]- 541.87907 175.9
[M]+ 520.90385 211.5
[M]- 520.90495 211.5
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.