CID 13425508

Brn 5023749

Structural Information

Molecular Formula
C15H19NS
SMILES
C[C@@H]1C[C@@H]2[C@H](C[C@H]1C)SC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C15H19NS/c1-10-8-13-14(9-11(10)2)17-15(16-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13-,14+/m1/s1
InChIKey
AASXMLCMBYNSLT-OXHZDVMGSA-N
Compound name
(3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.12383 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.13111 155.6
[M+Na]+ 268.11305 163.7
[M-H]- 244.11655 161.8
[M+NH4]+ 263.15765 175.7
[M+K]+ 284.08699 159.0
[M+H-H2O]+ 228.12109 149.0
[M+HCOO]- 290.12203 169.9
[M+CH3COO]- 304.13768 167.7
[M+Na-2H]- 266.09850 155.5
[M]+ 245.12328 154.7
[M]- 245.12438 154.7
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.