CID 3059924

Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-

Structural Information

Molecular Formula
C13H15NS
SMILES
C1CC[C@H]2[C@@H](C1)N=C(S2)C3=CC=CC=C3
InChI
InChI=1S/C13H15NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m1/s1
InChIKey
SFRQTBQMIUARDJ-NEPJUHHUSA-N
Compound name
(3aR,7aS)-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

217.09251 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.099786 146.6
[M+Na]+ 240.081728 153.8
[M-H]- 216.085234 152.5
[M+NH4]+ 235.126333 167.2
[M+K]+ 256.055668 149.6
[M+H-H2O]+ 200.089770 139.8
[M+HCOO]- 262.090711 161.7
[M+CH3COO]- 276.106361 158.9
[M+Na-2H]- 238.067176 148.9
[M]+ 217.09196142 144.2
[M]- 217.09305858 144.2
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.