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

9050
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

literature stripe

Patent stripe

patents stripe