CID 2258538

Smifh2

Structural Information

Molecular Formula
C15H9BrN2O3S
SMILES
C1=CC(=CC(=C1)Br)N2C(=O)/C(=C/C3=CC=CO3)/C(=O)NC2=S
InChI
InChI=1S/C15H9BrN2O3S/c16-9-3-1-4-10(7-9)18-14(20)12(13(19)17-15(18)22)8-11-5-2-6-21-11/h1-8H,(H,17,19,22)/b12-8+
InChIKey
MVFJHEQDISFYIS-XYOKQWHBSA-N
Compound name
(5E)-1-(3-bromophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

375.95172 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.95900 169.6
[M+Na]+ 398.94094 182.6
[M-H]- 374.94444 179.5
[M+NH4]+ 393.98554 183.9
[M+K]+ 414.91488 169.4
[M+H-H2O]+ 358.94898 169.3
[M+HCOO]- 420.94992 181.7
[M+CH3COO]- 434.96557 182.6
[M+Na-2H]- 396.92639 170.0
[M]+ 375.95117 187.6
[M]- 375.95227 187.6
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

patents stripe