CID 377960

Nsc659628

Structural Information

Molecular Formula
C12H7N3O3S2
SMILES
C1=CC=C2C(=C1)N(C(=S)S2)C=C3C(=O)NC(=O)NC3=O
InChI
InChI=1S/C12H7N3O3S2/c16-9-6(10(17)14-11(18)13-9)5-15-7-3-1-2-4-8(7)20-12(15)19/h1-5H,(H2,13,14,16,17,18)
InChIKey
YFNAWLZPZKOVIP-UHFFFAOYSA-N
Compound name
5-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.9929 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00018 164.9
[M+Na]+ 327.98212 177.1
[M-H]- 303.98562 166.7
[M+NH4]+ 323.02672 178.6
[M+K]+ 343.95606 168.1
[M+H-H2O]+ 287.99016 159.4
[M+HCOO]- 349.99110 172.1
[M+CH3COO]- 364.00675 175.2
[M+Na-2H]- 325.96757 163.7
[M]+ 304.99235 164.4
[M]- 304.99345 164.4
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.