CID 3006151

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

Structural Information

Molecular Formula
C17H21Cl2N3S
SMILES
C[C@H]1CN2C3=C(C(=C(C=C3CN1CC(C)(C)C=C)Cl)Cl)NC2=S
InChI
InChI=1S/C17H21Cl2N3S/c1-5-17(3,4)9-21-8-11-6-12(18)13(19)14-15(11)22(7-10(21)2)16(23)20-14/h5-6,10H,1,7-9H2,2-4H3,(H,20,23)/t10-/m0/s1
InChIKey
ZPDUQSFZPNAGRZ-JTQLQIEISA-N
Compound name
(11S)-5,6-dichloro-10-(2,2-dimethylbut-3-enyl)-11-methyl-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

369.0833 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09058 187.7
[M+Na]+ 392.07252 200.0
[M-H]- 368.07602 188.7
[M+NH4]+ 387.11712 202.2
[M+K]+ 408.04646 195.3
[M+H-H2O]+ 352.08056 180.6
[M+HCOO]- 414.08150 187.9
[M+CH3COO]- 428.09715 196.7
[M+Na-2H]- 390.05797 186.1
[M]+ 369.08275 190.6
[M]- 369.08385 190.6
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.