CID 393171

Nsc694625

Structural Information

Molecular Formula
C13H9BrN2O3S
SMILES
CC1=CC2=C(N=C1)S(=O)(=O)N(C2=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H9BrN2O3S/c1-8-6-11-12(15-7-8)20(18,19)16(13(11)17)10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKey
OGKUJFVMWFFLCD-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-methyl-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.95172 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.95900 156.8
[M+Na]+ 374.94094 173.4
[M-H]- 350.94444 166.3
[M+NH4]+ 369.98554 177.3
[M+K]+ 390.91488 161.1
[M+H-H2O]+ 334.94898 157.6
[M+HCOO]- 396.94992 172.7
[M+CH3COO]- 410.96557 172.4
[M+Na-2H]- 372.92639 162.3
[M]+ 351.95117 180.7
[M]- 351.95227 180.7
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.