CID 165660079

En300-37417872

Structural Information

Molecular Formula
C9H10F3N
SMILES
C#C[C@@]12C[C@H]([C@@H]1CNC2)C(F)(F)F
InChI
InChI=1S/C9H10F3N/c1-2-8-3-6(9(10,11)12)7(8)4-13-5-8/h1,6-7,13H,3-5H2/t6-,7+,8+/m1/s1
InChIKey
IXJBLDKRTGISOR-CSMHCCOUSA-N
Compound name
(1R,5S,6R)-1-ethynyl-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.07654 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08382 133.8
[M+Na]+ 212.06576 143.1
[M-H]- 188.06926 131.2
[M+NH4]+ 207.11036 148.2
[M+K]+ 228.03970 140.9
[M+H-H2O]+ 172.07380 117.9
[M+HCOO]- 234.07474 142.8
[M+CH3COO]- 248.09039 190.3
[M+Na-2H]- 210.05121 137.5
[M]+ 189.07599 129.7
[M]- 189.07709 129.7
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.