CID 3000844

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

Structural Information

Molecular Formula
C18H25N3OS
SMILES
CCOC1=C2CN([C@H](CN3C2=C(C=C1)NC3=S)C)CC=C(C)C
InChI
InChI=1S/C18H25N3OS/c1-5-22-16-7-6-15-17-14(16)11-20(9-8-12(2)3)13(4)10-21(17)18(23)19-15/h6-8,13H,5,9-11H2,1-4H3,(H,19,23)/t13-/m0/s1
InChIKey
QRNCLKJXAMIOKI-ZDUSSCGKSA-N
Compound name
(11S)-7-ethoxy-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

3
References

0
Patents

331.17184 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.17912 180.8
[M+Na]+ 354.16106 189.3
[M-H]- 330.16456 182.3
[M+NH4]+ 349.20566 195.0
[M+K]+ 370.13500 186.6
[M+H-H2O]+ 314.16910 173.6
[M+HCOO]- 376.17004 190.4
[M+CH3COO]- 390.18569 189.9
[M+Na-2H]- 352.14651 178.9
[M]+ 331.17129 182.8
[M]- 331.17239 182.8
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.