CID 3054033

Azocine, octahydro-1-(thioxo(3,4,5-trimethoxyphenyl)methyl)-

Structural Information

Molecular Formula
C17H25NO3S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=S)N2CCCCCCC2
InChI
InChI=1S/C17H25NO3S/c1-19-14-11-13(12-15(20-2)16(14)21-3)17(22)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3
InChIKey
BOCMBLNSHADMBS-UHFFFAOYSA-N
Compound name
azocan-1-yl-(3,4,5-trimethoxyphenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15552 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16280 165.3
[M+Na]+ 346.14474 169.3
[M-H]- 322.14824 167.6
[M+NH4]+ 341.18934 171.5
[M+K]+ 362.11868 168.9
[M+H-H2O]+ 306.15278 160.7
[M+HCOO]- 368.15372 170.9
[M+CH3COO]- 382.16937 232.4
[M+Na-2H]- 344.13019 162.4
[M]+ 323.15497 165.9
[M]- 323.15607 165.9
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.