CID 393172

Nsc694626

Structural Information

Molecular Formula
C18H11BrN2O3S
SMILES
C1=CC=C(C=C1)C2=CC3=C(N=C2)S(=O)(=O)N(C3=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H11BrN2O3S/c19-14-6-8-15(9-7-14)21-18(22)16-10-13(12-4-2-1-3-5-12)11-20-17(16)25(21,23)24/h1-11H
InChIKey
ARNJIBDFOXQEFF-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1,1-dioxo-5-phenyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.96738 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.97466 176.4
[M+Na]+ 436.95660 191.8
[M-H]- 412.96010 188.4
[M+NH4]+ 432.00120 193.8
[M+K]+ 452.93054 178.9
[M+H-H2O]+ 396.96464 175.8
[M+HCOO]- 458.96558 191.9
[M+CH3COO]- 472.98123 190.5
[M+Na-2H]- 434.94205 181.2
[M]+ 413.96683 199.2
[M]- 413.96793 199.2
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.