CID 64074

108635-35-4

Structural Information

Molecular Formula
C23H15Br2N3O2S2
SMILES
COC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)CSC4=NC5=CC=CC=C5S4
InChI
InChI=1S/C23H15Br2N3O2S2/c1-30-18-8-4-3-7-17(18)28-20(12-31-23-26-16-6-2-5-9-19(16)32-23)27-21-14(22(28)29)10-13(24)11-15(21)25/h2-11H,12H2,1H3
InChIKey
MFYYZVZJZNSSSF-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,8-dibromo-3-(2-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.8972 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.90448 172.3
[M+Na]+ 609.88642 186.7
[M-H]- 585.88992 183.4
[M+NH4]+ 604.93102 184.1
[M+K]+ 625.86036 171.4
[M+H-H2O]+ 569.89446 181.8
[M+HCOO]- 631.89540 179.9
[M+CH3COO]- 645.91105 184.9
[M+Na-2H]- 607.87187 178.3
[M]+ 586.89665 212.7
[M]- 586.89775 212.7
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.