CID 3065716

108659-80-9

Structural Information

Molecular Formula
C17H11Br2ClN2O5S
SMILES
COC(=O)S(=O)(=O)CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3Cl
InChI
InChI=1S/C17H11Br2ClN2O5S/c1-27-17(24)28(25,26)8-14-21-15-10(6-9(18)7-11(15)19)16(23)22(14)13-5-3-2-4-12(13)20/h2-7H,8H2,1H3
InChIKey
CXQINDKVZWAHQG-UHFFFAOYSA-N
Compound name
methyl [6,8-dibromo-3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylsulfonylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.8444 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.85168 168.8
[M+Na]+ 570.83362 181.9
[M-H]- 546.83712 177.7
[M+NH4]+ 565.87822 180.5
[M+K]+ 586.80756 165.9
[M+H-H2O]+ 530.84166 177.0
[M+HCOO]- 592.84260 174.3
[M+CH3COO]- 606.85825 233.3
[M+Na-2H]- 568.81907 175.0
[M]+ 547.84385 210.0
[M]- 547.84495 210.0
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.