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

literature stripe

Patent stripe

patents stripe