CID 11726817

Chloro-ethyl-methyl-dioxo-[?]one

Structural Information

Molecular Formula
C12H14ClN3O3S
SMILES
CCN1C(CN2C3=C(C=C(C=C3S1(=O)=O)Cl)NC2=O)C
InChI
InChI=1S/C12H14ClN3O3S/c1-3-16-7(2)6-15-11-9(14-12(15)17)4-8(13)5-10(11)20(16,18)19/h4-5,7H,3,6H2,1-2H3,(H,14,17)
InChIKey
OTBUXQNMOUKHHR-UHFFFAOYSA-N
Compound name
6-chloro-10-ethyl-11-methyl-9,9-dioxo-9lambda6-thia-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.04443 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05171 165.8
[M+Na]+ 338.03365 179.6
[M-H]- 314.03715 168.4
[M+NH4]+ 333.07825 183.4
[M+K]+ 354.00759 177.2
[M+H-H2O]+ 298.04169 159.5
[M+HCOO]- 360.04263 174.5
[M+CH3COO]- 374.05828 177.5
[M+Na-2H]- 336.01910 168.4
[M]+ 315.04388 170.7
[M]- 315.04498 170.7
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

No patent data available for this compound.