CID 3000783

Dichloro-methyl-(3-methylbut-2-enyl)[?]thione

Structural Information

Molecular Formula
C16H19Cl2N3S
SMILES
C[C@H]1CN2C3=C(C(=C(C=C3CN1CC=C(C)C)Cl)Cl)NC2=S
InChI
InChI=1S/C16H19Cl2N3S/c1-9(2)4-5-20-8-11-6-12(17)13(18)14-15(11)21(7-10(20)3)16(22)19-14/h4,6,10H,5,7-8H2,1-3H3,(H,19,22)/t10-/m0/s1
InChIKey
ROQNJTBXZCAOED-JTQLQIEISA-N
Compound name
(11S)-5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-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

6
References

3
Patents

355.0677 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07498 179.5
[M+Na]+ 378.05692 191.8
[M-H]- 354.06042 180.5
[M+NH4]+ 373.10152 194.5
[M+K]+ 394.03086 187.2
[M+H-H2O]+ 338.06496 172.5
[M+HCOO]- 400.06590 180.7
[M+CH3COO]- 414.08155 188.9
[M+Na-2H]- 376.04237 176.9
[M]+ 355.06715 182.1
[M]- 355.06825 182.1
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.