CID 689254

27430-14-4

Structural Information

Molecular Formula

C₁₁H₇BrN₂O₂S

SMILES

C1=CC(=CC=C1C=C2C(=O)NC(=S)NC2=O)Br

InChI

InChI=1S/C11H7BrN2O2S/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17)

InChIKey

WQCQYEYWNSEYRK-UHFFFAOYSA-N

Compound name

5-[(4-bromophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 309.94116 Da
Monoisotopic Mass: 2.3
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]+	310.94844	149.4
[M+Na]+	332.93038	152.3
[M+NH4]+	327.97498	152.6
[M+K]+	348.90432	151.3
[M-H]-	308.93388	149.2
[M+Na-2H]-	330.91583	151.6
[M]+	309.94061	148.7
[M]-	309.94171	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe