CID 3038011

Brn 0926878

Structural Information

Molecular Formula
C11H8ClN3O3S
SMILES
C1=CC(=CC=C1NC(=S)C2C(=O)NC(=O)NC2=O)Cl
InChI
InChI=1S/C11H8ClN3O3S/c12-5-1-3-6(4-2-5)13-10(19)7-8(16)14-11(18)15-9(7)17/h1-4,7H,(H,13,19)(H2,14,15,16,17,18)
InChIKey
ZTGKPAZXLZBQMO-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.9975 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00478 161.7
[M+Na]+ 319.98672 169.7
[M-H]- 295.99022 163.2
[M+NH4]+ 315.03132 173.9
[M+K]+ 335.96066 162.3
[M+H-H2O]+ 279.99476 155.4
[M+HCOO]- 341.99570 168.8
[M+CH3COO]- 356.01135 195.3
[M+Na-2H]- 317.97217 161.2
[M]+ 296.99695 158.7
[M]- 296.99805 158.7
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.