CID 128503

Sdz-nvi-085

Structural Information

Molecular Formula
C15H21NO2S
SMILES
CN1CCO[C@H]2[C@H]1CC3=C(C=CC(=C3C2)SC)OC
InChI
InChI=1S/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/t12-,14-/m1/s1
InChIKey
SLMAGYSTRWJTMF-TZMCWYRMSA-N
Compound name
(4aR,10aR)-6-methoxy-4-methyl-9-methylsulfanyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

89
Patents

279.1293 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13658 161.4
[M+Na]+ 302.11852 168.7
[M-H]- 278.12202 165.3
[M+NH4]+ 297.16312 178.0
[M+K]+ 318.09246 166.1
[M+H-H2O]+ 262.12656 154.3
[M+HCOO]- 324.12750 171.1
[M+CH3COO]- 338.14315 172.2
[M+Na-2H]- 300.10397 164.3
[M]+ 279.12875 163.1
[M]- 279.12985 163.1
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

patents stripe