CID 135457495

5-bromo-3-[3'-methylmercaptoquinolin-4'-one-3'-yl]iminoisatin

Structural Information

Molecular Formula
C17H11BrN4O2S
SMILES
CSC1=NC2=CC=CC=C2C(=O)N1/N=C\3/C4=C(C=CC(=C4)Br)NC3=O
InChI
InChI=1S/C17H11BrN4O2S/c1-25-17-20-12-5-3-2-4-10(12)16(24)22(17)21-14-11-8-9(18)6-7-13(11)19-15(14)23/h2-8H,1H3,(H,19,21,23)
InChIKey
QYDACZKZGAMPTJ-UHFFFAOYSA-N
Compound name
3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.9786 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.98588 177.4
[M+Na]+ 436.96782 192.4
[M-H]- 412.97132 185.8
[M+NH4]+ 432.01242 192.8
[M+K]+ 452.94176 178.1
[M+H-H2O]+ 396.97586 176.3
[M+HCOO]- 458.97680 191.1
[M+CH3COO]- 472.99245 190.3
[M+Na-2H]- 434.95327 182.0
[M]+ 413.97805 199.4
[M]- 413.97915 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.