CID 11001115

Chloro-ethyl-dioxo-[?]one

Structural Information

Molecular Formula
C11H12ClN3O3S
SMILES
CCN1CCN2C3=C(C=C(C=C3S1(=O)=O)Cl)NC2=O
InChI
InChI=1S/C11H12ClN3O3S/c1-2-14-3-4-15-10-8(13-11(15)16)5-7(12)6-9(10)19(14,17)18/h5-6H,2-4H2,1H3,(H,13,16)
InChIKey
GBSASTKYXGPWAO-UHFFFAOYSA-N
Compound name
6-chloro-10-ethyl-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

301.02878 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03606 161.8
[M+Na]+ 324.01800 175.2
[M-H]- 300.02150 164.2
[M+NH4]+ 319.06260 179.7
[M+K]+ 339.99194 172.9
[M+H-H2O]+ 284.02604 155.3
[M+HCOO]- 346.02698 170.8
[M+CH3COO]- 360.04263 173.5
[M+Na-2H]- 322.00345 165.4
[M]+ 301.02823 166.0
[M]- 301.02933 166.0
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.