CID 24837264

Brn 5000014

Structural Information

Molecular Formula
C12H13NS
SMILES
C1C[C@@H]2[C@H](C1)SC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C12H13NS/c1-2-5-9(6-3-1)12-13-10-7-4-8-11(10)14-12/h1-3,5-6,10-11H,4,7-8H2/t10-,11+/m1/s1
InChIKey
UYXYIVZSKJTQIZ-MNOVXSKESA-N
Compound name
(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.07687 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.084146 144.3
[M+Na]+ 226.066088 153.2
[M-H]- 202.069594 151.1
[M+NH4]+ 221.110693 167.5
[M+K]+ 242.040028 149.7
[M+H-H2O]+ 186.074130 138.5
[M+HCOO]- 248.075071 162.1
[M+CH3COO]- 262.090721 157.9
[M+Na-2H]- 224.051536 145.2
[M]+ 203.07632142 144.2
[M]- 203.07741858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.