CID 11666455

692765-79-0

Structural Information

Molecular Formula

C₈H₇BrN₂O₃S

SMILES

C1C(=O)NS(=O)(=O)N1C2=CC=C(C=C2)Br

InChI

InChI=1S/C8H7BrN2O3S/c9-6-1-3-7(4-2-6)11-5-8(12)10-15(11,13)14/h1-4H,5H2,(H,10,12)

InChIKey

XCAOEWCONBCWMQ-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.93607 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	290.94335	140.4
[M+Na]+	312.92529	154.9
[M-H]-	288.92879	147.2
[M+NH4]+	307.96989	161.2
[M+K]+	328.89923	142.9
[M+H-H2O]+	272.93333	141.7
[M+HCOO]-	334.93427	155.3
[M+CH3COO]-	348.94992	188.2
[M+Na-2H]-	310.91074	145.4
[M]+	289.93552	159.9
[M]-	289.93662	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe