CID 3065714

108659-75-2

Structural Information

Molecular Formula
C18H14Br2N2O6S
SMILES
COC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)CS(=O)(=O)C(=O)OC
InChI
InChI=1S/C18H14Br2N2O6S/c1-27-14-6-4-3-5-13(14)22-15(9-29(25,26)18(24)28-2)21-16-11(17(22)23)7-10(19)8-12(16)20/h3-8H,9H2,1-2H3
InChIKey
BIAFQXPSWDZRJD-UHFFFAOYSA-N
Compound name
methyl [6,8-dibromo-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]methylsulfonylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.8939 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.90118 170.7
[M+Na]+ 566.88312 181.9
[M-H]- 542.88662 179.0
[M+NH4]+ 561.92772 181.2
[M+K]+ 582.85706 167.6
[M+H-H2O]+ 526.89116 177.7
[M+HCOO]- 588.89210 179.4
[M+CH3COO]- 602.90775 234.6
[M+Na-2H]- 564.86857 176.7
[M]+ 543.89335 211.3
[M]- 543.89445 211.3
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.