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]+ 204.08415 144.3
[M+Na]+ 226.06609 153.2
[M-H]- 202.06959 151.1
[M+NH4]+ 221.11069 167.5
[M+K]+ 242.04003 149.7
[M+H-H2O]+ 186.07413 138.5
[M+HCOO]- 248.07507 162.1
[M+CH3COO]- 262.09072 157.9
[M+Na-2H]- 224.05154 145.2
[M]+ 203.07632 144.2
[M]- 203.07742 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.