CID 25093231

1076225-27-8

Structural Information

Molecular Formula
C14H14F3NO
SMILES
C1CC[C@H]([C@H](C1)C2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI
InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1
InChIKey
MENRRRXHFQYXDW-DGCLKSJQSA-N
Compound name
4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

23
Patents

269.10275 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11003 157.7
[M+Na]+ 292.09197 166.6
[M-H]- 268.09547 158.2
[M+NH4]+ 287.13657 171.8
[M+K]+ 308.06591 160.6
[M+H-H2O]+ 252.10001 142.9
[M+HCOO]- 314.10095 169.2
[M+CH3COO]- 328.11660 205.8
[M+Na-2H]- 290.07742 159.0
[M]+ 269.10220 144.9
[M]- 269.10330 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe