CID 63551

Brn 4947568

Structural Information

Molecular Formula
C19H14Br2N4O3S
SMILES
COC1=CC=C(C=C1)N=C2N(C(=O)CS2)CN3C=NC4=C(C3=O)C=C(C=C4Br)Br
InChI
InChI=1S/C19H14Br2N4O3S/c1-28-13-4-2-12(3-5-13)23-19-25(16(26)8-29-19)10-24-9-22-17-14(18(24)27)6-11(20)7-15(17)21/h2-7,9H,8,10H2,1H3
InChIKey
YYHGFKVMAXLJKO-UHFFFAOYSA-N
Compound name
3-[(6,8-dibromo-4-oxoquinazolin-3-yl)methyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.91534 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.92262 174.4
[M+Na]+ 558.90456 186.2
[M-H]- 534.90806 185.2
[M+NH4]+ 553.94916 186.2
[M+K]+ 574.87850 170.8
[M+H-H2O]+ 518.91260 181.4
[M+HCOO]- 580.91354 185.3
[M+CH3COO]- 594.92919 186.5
[M+Na-2H]- 556.89001 177.9
[M]+ 535.91479 212.1
[M]- 535.91589 212.1
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.