CID 11090025

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

Structural Information

Molecular Formula
C15H18ClN3O2S2
SMILES
CC1CN2C3=C(C=C(C=C3S(=O)(=O)N1CC=C(C)C)Cl)NC2=S
InChI
InChI=1S/C15H18ClN3O2S2/c1-9(2)4-5-19-10(3)8-18-14-12(17-15(18)22)6-11(16)7-13(14)23(19,20)21/h4,6-7,10H,5,8H2,1-3H3,(H,17,22)
InChIKey
QKBMOOSAHWDJMC-UHFFFAOYSA-N
Compound name
6-chloro-11-methyl-10-(3-methylbut-2-enyl)-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

371.0529 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06018 180.4
[M+Na]+ 394.04212 192.0
[M-H]- 370.04562 181.9
[M+NH4]+ 389.08672 195.8
[M+K]+ 410.01606 188.2
[M+H-H2O]+ 354.05016 174.9
[M+HCOO]- 416.05110 181.9
[M+CH3COO]- 430.06675 189.7
[M+Na-2H]- 392.02757 179.3
[M]+ 371.05235 184.4
[M]- 371.05345 184.4
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.