CID 13425512

Brn 5060244

Structural Information

Molecular Formula
C17H21NS
SMILES
C1CC[C@@H]2C[C@H]3[C@@H](C[C@H]2C1)N=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C17H21NS/c1-2-6-12(7-3-1)17-18-15-10-13-8-4-5-9-14(13)11-16(15)19-17/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14-,15-,16+/m1/s1
InChIKey
JOLYKTGRGFJMSW-FPCVCCKLSA-N
Compound name
(3aR,4aR,8aR,9aS)-2-phenyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.13947 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14675 161.1
[M+Na]+ 294.12869 166.7
[M-H]- 270.13219 166.8
[M+NH4]+ 289.17329 180.3
[M+K]+ 310.10263 161.3
[M+H-H2O]+ 254.13673 153.7
[M+HCOO]- 316.13767 171.8
[M+CH3COO]- 330.15332 171.4
[M+Na-2H]- 292.11414 161.7
[M]+ 271.13892 156.4
[M]- 271.14002 156.4
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.