CID 3065701

108635-39-8

Structural Information

Molecular Formula
C17H11Br2ClN2O3S
SMILES
COC(=O)SCC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3Cl
InChI
InChI=1S/C17H11Br2ClN2O3S/c1-25-17(24)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
YBRMCNJWGCPXPM-UHFFFAOYSA-N
Compound name
methyl [6,8-dibromo-3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.85455 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.86183 163.6
[M+Na]+ 538.84377 177.0
[M-H]- 514.84727 172.3
[M+NH4]+ 533.88837 176.7
[M+K]+ 554.81771 160.3
[M+H-H2O]+ 498.85181 171.9
[M+HCOO]- 560.85275 170.0
[M+CH3COO]- 574.86840 176.5
[M+Na-2H]- 536.82922 168.8
[M]+ 515.85400 204.3
[M]- 515.85510 204.3
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.