CID 81931392

3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C9H11F2NO
SMILES
C1CC(CCC1C(=O)CC#N)(F)F
InChI
InChI=1S/C9H11F2NO/c10-9(11)4-1-7(2-5-9)8(13)3-6-12/h7H,1-5H2
InChIKey
LGOCOBCFMCLPRZ-UHFFFAOYSA-N
Compound name
3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

187.08087 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.088146 134.3
[M+Na]+ 210.070088 143.1
[M-H]- 186.073594 135.1
[M+NH4]+ 205.114693 153.8
[M+K]+ 226.044028 139.8
[M+H-H2O]+ 170.078130 121.9
[M+HCOO]- 232.079071 149.2
[M+CH3COO]- 246.094721 194.0
[M+Na-2H]- 208.055536 138.0
[M]+ 187.08032142 124.1
[M]- 187.08141858 124.1
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