CID 3065699

108635-33-2

Structural Information

Molecular Formula
C18H14Br2N2O4S
SMILES
COC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)CSC(=O)OC
InChI
InChI=1S/C18H14Br2N2O4S/c1-25-14-6-4-3-5-13(14)22-15(9-27-18(24)26-2)21-16-11(17(22)23)7-10(19)8-12(16)20/h3-8H,9H2,1-2H3
InChIKey
LRCJQRHYHUOVED-UHFFFAOYSA-N
Compound name
methyl [6,8-dibromo-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]methylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.9041 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.91138 165.7
[M+Na]+ 534.89332 177.3
[M-H]- 510.89682 174.0
[M+NH4]+ 529.93792 177.8
[M+K]+ 550.86726 162.2
[M+H-H2O]+ 494.90136 172.9
[M+HCOO]- 556.90230 175.4
[M+CH3COO]- 570.91795 231.8
[M+Na-2H]- 532.87877 170.6
[M]+ 511.90355 206.0
[M]- 511.90465 206.0
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.