CID 3054794

S-metazocine

Structural Information

Molecular Formula
C22H25NOS
SMILES
C[C@H]1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)SC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H25NOS/c1-15-20-13-17-9-10-18(25-21(24)16-7-5-4-6-8-16)14-19(17)22(15,2)11-12-23(20)3/h4-10,14-15,20H,11-13H2,1-3H3/t15-,20+,22+/m0/s1
InChIKey
ZWNBQNVLKMXTEK-ZAOYMGCJSA-N
Compound name
S-[(1R,9R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.16568 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.17296 183.0
[M+Na]+ 374.15490 189.6
[M-H]- 350.15840 187.4
[M+NH4]+ 369.19950 199.8
[M+K]+ 390.12884 183.6
[M+H-H2O]+ 334.16294 174.3
[M+HCOO]- 396.16388 191.1
[M+CH3COO]- 410.17953 191.9
[M+Na-2H]- 372.14035 185.2
[M]+ 351.16513 183.3
[M]- 351.16623 183.3
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.