CID 3000853

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

Structural Information

Molecular Formula
C17H23N3OS
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=CC(=C3NC2=S)OC
InChI
InChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-5-6-14(21-4)15-16(13)20(9-12(19)3)17(22)18-15/h5-7,12H,8-10H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKey
AUIBDFFSDMXZIO-LBPRGKRZSA-N
Compound name
(11S)-5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

317.1562 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.16348 176.6
[M+Na]+ 340.14542 185.5
[M-H]- 316.14892 178.2
[M+NH4]+ 335.19002 191.3
[M+K]+ 356.11936 183.1
[M+H-H2O]+ 300.15346 169.5
[M+HCOO]- 362.15440 186.5
[M+CH3COO]- 376.17005 186.1
[M+Na-2H]- 338.13087 175.1
[M]+ 317.15565 178.3
[M]- 317.15675 178.3
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.