CID 3036461

Mcn-5652-z-68

Structural Information

Molecular Formula
C19H21NS
SMILES
CSC1=CC=C(C=C1)[C@@H]2CN3CCC[C@@H]3C4=CC=CC=C24
InChI
InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m0/s1
InChIKey
YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Compound name
(6S,10bR)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

68
References

50
Patents

295.13947 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14675 168.2
[M+Na]+ 318.12869 175.9
[M-H]- 294.13219 174.8
[M+NH4]+ 313.17329 186.9
[M+K]+ 334.10263 169.6
[M+H-H2O]+ 278.13673 160.7
[M+HCOO]- 340.13767 181.0
[M+CH3COO]- 354.15332 179.1
[M+Na-2H]- 316.11414 169.0
[M]+ 295.13892 167.4
[M]- 295.14002 167.4
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.