CID 155819914

2581763-03-1

Structural Information

Molecular Formula
C6H6F3N
SMILES
C1C[C@H]([C@@H]1C#N)C(F)(F)F
InChI
InChI=1S/C6H6F3N/c7-6(8,9)5-2-1-4(5)3-10/h4-5H,1-2H2/t4-,5+/m0/s1
InChIKey
ZUMNYZFZORVRAO-CRCLSJGQSA-N
Compound name
(1R,2R)-2-(trifluoromethyl)cyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.04523 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05251 119.0
[M+Na]+ 172.03445 127.4
[M-H]- 148.03795 119.4
[M+NH4]+ 167.07905 132.6
[M+K]+ 188.00839 130.1
[M+H-H2O]+ 132.04249 102.0
[M+HCOO]- 194.04343 134.0
[M+CH3COO]- 208.05908 191.4
[M+Na-2H]- 170.01990 124.4
[M]+ 149.04468 117.2
[M]- 149.04578 117.2
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.