CID 122552704

3-(4,4-difluorocyclohexyl)propanal

Structural Information

Molecular Formula
C9H14F2O
SMILES
C1CC(CCC1CCC=O)(F)F
InChI
InChI=1S/C9H14F2O/c10-9(11)5-3-8(4-6-9)2-1-7-12/h7-8H,1-6H2
InChIKey
NJCINKXNRCAAFR-UHFFFAOYSA-N
Compound name
3-(4,4-difluorocyclohexyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

176.10127 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10855 136.0
[M+Na]+ 199.09049 142.4
[M-H]- 175.09399 136.4
[M+NH4]+ 194.13509 158.0
[M+K]+ 215.06443 140.6
[M+H-H2O]+ 159.09853 129.5
[M+HCOO]- 221.09947 154.4
[M+CH3COO]- 235.11512 179.8
[M+Na-2H]- 197.07594 140.4
[M]+ 176.10072 130.6
[M]- 176.10182 130.6
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