CID 131295

Qm 7184

Structural Information

Molecular Formula
C19H21NS
SMILES
C1CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CS5)[C@H]2C1
InChI
InChI=1S/C19H21NS/c1-2-6-14-13(5-1)8-9-18-19-15(14)11-20-10-4-3-7-17(20)16(19)12-21-18/h1-2,5-6,12,15,17H,3-4,7-11H2/t15-,17-/m1/s1
InChIKey
UPLPXIWDTYNAMK-NVXWUHKLSA-N
Compound name
(1R,8R)-11-thia-3-azapentacyclo[10.8.1.03,8.09,21.015,20]henicosa-9,12(21),15,17,19-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.13947 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.146746 168.3
[M+Na]+ 318.128688 174.1
[M-H]- 294.132194 173.5
[M+NH4]+ 313.173293 187.8
[M+K]+ 334.102628 170.2
[M+H-H2O]+ 278.136730 163.3
[M+HCOO]- 340.137671 176.5
[M+CH3COO]- 354.153321 177.7
[M+Na-2H]- 316.114136 170.4
[M]+ 295.13892142 163.7
[M]- 295.14001858 163.7
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.