CID 4990817

Merbarone

Structural Information

Molecular Formula
C11H9N3O3S
SMILES
C1=CC=C(C=C1)NC(=O)C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)
InChIKey
JARCFMKMOFFIGZ-UHFFFAOYSA-N
Compound name
4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

75
References

9270
Patents

263.03647 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.04375 156.7
[M+Na]+ 286.02569 163.3
[M-H]- 262.02919 157.8
[M+NH4]+ 281.07029 169.0
[M+K]+ 301.99963 157.2
[M+H-H2O]+ 246.03373 149.1
[M+HCOO]- 308.03467 168.3
[M+CH3COO]- 322.05032 190.2
[M+Na-2H]- 284.01114 157.1
[M]+ 263.03592 151.3
[M]- 263.03702 151.3
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.