CID 63929

85178-78-5

Structural Information

Molecular Formula
C18H10Br2N4O4S
SMILES
C1=CC(=CC=C1COC2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=NC=CS4)[N+](=O)[O-]
InChI
InChI=1S/C18H10Br2N4O4S/c19-11-7-13-15(14(20)8-11)22-17(23(16(13)25)18-21-5-6-29-18)28-9-10-1-3-12(4-2-10)24(26)27/h1-8H,9H2
InChIKey
IZSJASKLYNEPJD-UHFFFAOYSA-N
Compound name
6,8-dibromo-2-[(4-nitrophenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.87897 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.88625 176.8
[M+Na]+ 558.86819 188.0
[M-H]- 534.87169 187.4
[M+NH4]+ 553.91279 187.4
[M+K]+ 574.84213 170.0
[M+H-H2O]+ 518.87623 186.7
[M+HCOO]- 580.87717 189.2
[M+CH3COO]- 594.89282 229.4
[M+Na-2H]- 556.85364 184.0
[M]+ 535.87842 215.4
[M]- 535.87952 215.4
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.