CID 63857

Brn 4947334

Structural Information

Molecular Formula
C19H15BrN4O2S
SMILES
CC1=CC=CC=C1N=C2N(C(=O)CS2)CN3C=NC4=C(C3=O)C=C(C=C4)Br
InChI
InChI=1S/C19H15BrN4O2S/c1-12-4-2-3-5-15(12)22-19-24(17(25)9-27-19)11-23-10-21-16-7-6-13(20)8-14(16)18(23)26/h2-8,10H,9,11H2,1H3
InChIKey
XYMSEPMKDCMTQH-UHFFFAOYSA-N
Compound name
3-[(6-bromo-4-oxoquinazolin-3-yl)methyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.00992 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.01720 186.0
[M+Na]+ 464.99914 199.7
[M-H]- 441.00264 197.3
[M+NH4]+ 460.04374 199.7
[M+K]+ 480.97308 185.9
[M+H-H2O]+ 425.00718 183.7
[M+HCOO]- 487.00812 200.6
[M+CH3COO]- 501.02377 198.6
[M+Na-2H]- 462.98459 188.4
[M]+ 442.00937 207.6
[M]- 442.01047 207.6
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.