CID 63858

Brn 4947376

Structural Information

Molecular Formula
C19H15BrN4O3S
SMILES
COC1=CC=C(C=C1)N=C2N(C(=O)CS2)CN3C=NC4=C(C3=O)C=C(C=C4)Br
InChI
InChI=1S/C19H15BrN4O3S/c1-27-14-5-3-13(4-6-14)22-19-24(17(25)9-28-19)11-23-10-21-16-7-2-12(20)8-15(16)18(23)26/h2-8,10H,9,11H2,1H3
InChIKey
JNBFITSQOLFYQN-UHFFFAOYSA-N
Compound name
3-[(6-bromo-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

458.00482 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.01210 188.2
[M+Na]+ 480.99404 201.4
[M-H]- 456.99754 199.5
[M+NH4]+ 476.03864 201.1
[M+K]+ 496.96798 188.4
[M+H-H2O]+ 441.00208 185.7
[M+HCOO]- 503.00302 203.0
[M+CH3COO]- 517.01867 200.5
[M+Na-2H]- 478.97949 190.8
[M]+ 458.00427 211.0
[M]- 458.00537 211.0
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.