CID 10980474

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

Structural Information

Molecular Formula
C12H14ClN3O2S2
SMILES
CCN1C(CN2C3=C(C=C(C=C3S1(=O)=O)Cl)NC2=S)C
InChI
InChI=1S/C12H14ClN3O2S2/c1-3-16-7(2)6-15-11-9(14-12(15)19)4-8(13)5-10(11)20(16,17)18/h4-5,7H,3,6H2,1-2H3,(H,14,19)
InChIKey
ZXVMWDBBRPZAHO-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-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.0216 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.02888 169.8
[M+Na]+ 354.01082 182.7
[M-H]- 330.01432 171.6
[M+NH4]+ 349.05542 186.7
[M+K]+ 369.98476 179.3
[M+H-H2O]+ 314.01886 164.3
[M+HCOO]- 376.01980 172.9
[M+CH3COO]- 390.03545 180.3
[M+Na-2H]- 351.99627 170.5
[M]+ 331.02105 174.0
[M]- 331.02215 174.0
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.