CID 3000847

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

Structural Information

Molecular Formula
C16H20IN3S
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)I)NC2=S
InChI
InChI=1S/C16H20IN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
BMKOEEUUPGLZMF-NSHDSACASA-N
Compound name
(11S)-7-iodo-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

4
References

0
Patents

413.04227 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04955 168.7
[M+Na]+ 436.03149 171.5
[M-H]- 412.03499 163.9
[M+NH4]+ 431.07609 179.6
[M+K]+ 452.00543 173.9
[M+H-H2O]+ 396.03953 158.8
[M+HCOO]- 458.04047 174.8
[M+CH3COO]- 472.05612 175.0
[M+Na-2H]- 434.01694 157.8
[M]+ 413.04172 166.6
[M]- 413.04282 166.6
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.