CID 3038010

Brn 0927809

Structural Information

Molecular Formula
C12H11N3O4S
SMILES
COC1=CC=C(C=C1)NC(=S)C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C12H11N3O4S/c1-19-7-4-2-6(3-5-7)13-11(20)8-9(16)14-12(18)15-10(8)17/h2-5,8H,1H3,(H,13,20)(H2,14,15,16,17,18)
InChIKey
OITCKBVRAUTPLF-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.04703 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05431 163.8
[M+Na]+ 316.03625 170.5
[M-H]- 292.03975 165.0
[M+NH4]+ 311.08085 175.0
[M+K]+ 332.01019 164.8
[M+H-H2O]+ 276.04429 156.1
[M+HCOO]- 338.04523 175.2
[M+CH3COO]- 352.06088 196.9
[M+Na-2H]- 314.02170 163.3
[M]+ 293.04648 160.5
[M]- 293.04758 160.5
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.