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

21
Patents

187.08087 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.08815 134.3
[M+Na]+ 210.07009 143.1
[M-H]- 186.07359 135.1
[M+NH4]+ 205.11469 153.8
[M+K]+ 226.04403 139.8
[M+H-H2O]+ 170.07813 121.9
[M+HCOO]- 232.07907 149.2
[M+CH3COO]- 246.09472 194.0
[M+Na-2H]- 208.05554 138.0
[M]+ 187.08032 124.1
[M]- 187.08142 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