CID 63550

Brn 4947381

Structural Information

Molecular Formula
C18H12Br2N4O2S
SMILES
C1C(=O)N(C(=NC2=CC=CC=C2)S1)CN3C=NC4=C(C3=O)C=C(C=C4Br)Br
InChI
InChI=1S/C18H12Br2N4O2S/c19-11-6-13-16(14(20)7-11)21-9-23(17(13)26)10-24-15(25)8-27-18(24)22-12-4-2-1-3-5-12/h1-7,9H,8,10H2
InChIKey
XZCFYWYNJZMVDT-UHFFFAOYSA-N
Compound name
3-[(6,8-dibromo-4-oxoquinazolin-3-yl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.9048 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.91208 168.8
[M+Na]+ 528.89402 180.9
[M-H]- 504.89752 179.7
[M+NH4]+ 523.93862 181.7
[M+K]+ 544.86796 165.2
[M+H-H2O]+ 488.90206 176.2
[M+HCOO]- 550.90300 180.0
[M+CH3COO]- 564.91865 181.3
[M+Na-2H]- 526.87947 173.1
[M]+ 505.90425 205.1
[M]- 505.90535 205.1
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.