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]+ 296.14675 168.3
[M+Na]+ 318.12869 174.1
[M-H]- 294.13219 173.5
[M+NH4]+ 313.17329 187.8
[M+K]+ 334.10263 170.2
[M+H-H2O]+ 278.13673 163.3
[M+HCOO]- 340.13767 176.5
[M+CH3COO]- 354.15332 177.7
[M+Na-2H]- 316.11414 170.4
[M]+ 295.13892 163.7
[M]- 295.14002 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.