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]+ 218.09979 146.6
[M+Na]+ 240.08173 153.8
[M-H]- 216.08523 152.5
[M+NH4]+ 235.12633 167.2
[M+K]+ 256.05567 149.6
[M+H-H2O]+ 200.08977 139.8
[M+HCOO]- 262.09071 161.7
[M+CH3COO]- 276.10636 158.9
[M+Na-2H]- 238.06718 148.9
[M]+ 217.09196 144.2
[M]- 217.09306 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.