CID 22406710

1-(3-(trifluoromethyl)phenyl)cyclobutanecarbonitrile

Structural Information

Molecular Formula
C12H10F3N
SMILES
C1CC(C1)(C#N)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H10F3N/c13-12(14,15)10-4-1-3-9(7-10)11(8-16)5-2-6-11/h1,3-4,7H,2,5-6H2
InChIKey
JOXWRFGWGJDQAK-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

225.07654 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08382 143.5
[M+Na]+ 248.06576 152.8
[M-H]- 224.06926 146.1
[M+NH4]+ 243.11036 156.0
[M+K]+ 264.03970 151.7
[M+H-H2O]+ 208.07380 125.6
[M+HCOO]- 270.07474 158.1
[M+CH3COO]- 284.09039 202.5
[M+Na-2H]- 246.05121 148.7
[M]+ 225.07599 141.7
[M]- 225.07709 141.7
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

patents stripe