CID 11120705

Chloro-ethyl-dioxo-[?]thione

Structural Information

Molecular Formula
C11H12ClN3O2S2
SMILES
CCN1CCN2C3=C(C=C(C=C3S1(=O)=O)Cl)NC2=S
InChI
InChI=1S/C11H12ClN3O2S2/c1-2-14-3-4-15-10-8(13-11(15)18)5-7(12)6-9(10)19(14,16)17/h5-6H,2-4H2,1H3,(H,13,18)
InChIKey
IZJHBOVCHVJEDP-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-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.00595 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.01323 166.1
[M+Na]+ 339.99517 178.8
[M-H]- 315.99867 167.8
[M+NH4]+ 335.03977 183.3
[M+K]+ 355.96911 175.5
[M+H-H2O]+ 300.00321 160.5
[M+HCOO]- 362.00415 169.6
[M+CH3COO]- 376.01980 176.7
[M+Na-2H]- 337.98062 167.8
[M]+ 317.00540 169.6
[M]- 317.00650 169.6
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.