CID 13425510

Brn 5049065

Structural Information

Molecular Formula
C16H19NS
SMILES
C1C[C@@H]2C[C@@H]3[C@H](C[C@H]2C1)SC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C16H19NS/c1-2-5-11(6-3-1)16-17-14-9-12-7-4-8-13(12)10-15(14)18-16/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14-,15+/m1/s1
InChIKey
KQJDZGQASREUHY-TUVASFSCSA-N
Compound name
(3aR,4aR,7aR,8aS)-2-phenyl-4,4a,5,6,7,7a,8,8a-octahydro-3aH-cyclopenta[f][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1238 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.13108 157.6
[M+Na]+ 280.11302 169.5
[M+NH4]+ 275.15762 169.2
[M+K]+ 296.08696 162.4
[M-H]- 256.11652 162.8
[M+Na-2H]- 278.09847 162.8
[M]+ 257.12325 161.3
[M]- 257.12435 161.3
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.