CID 689254

5-(4-bromo-benzylidene)-2-thioxo-dihydro-pyrimidine-4,6-dione

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.94844 149.6
[M+Na]+ 332.93038 161.7
[M-H]- 308.93388 154.0
[M+NH4]+ 327.97498 165.2
[M+K]+ 348.90432 146.3
[M+H-H2O]+ 292.93842 149.5
[M+HCOO]- 354.93936 159.7
[M+CH3COO]- 368.95501 192.9
[M+Na-2H]- 330.91583 152.0
[M]+ 309.94061 163.8
[M]- 309.94171 163.8
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

patents stripe