CID 115025032

At50854

Structural Information

Molecular Formula
C9H15F2NO2
SMILES
COC(=O)C1(CCC(CC1)(F)F)CN
InChI
InChI=1S/C9H15F2NO2/c1-14-7(13)8(6-12)2-4-9(10,11)5-3-8/h2-6,12H2,1H3
InChIKey
PJZPYWWBOWUGKC-UHFFFAOYSA-N
Compound name
methyl 1-(aminomethyl)-4,4-difluorocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.10709 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.11437 142.8
[M+Na]+ 230.09631 149.2
[M-H]- 206.09981 143.0
[M+NH4]+ 225.14091 165.0
[M+K]+ 246.07025 148.2
[M+H-H2O]+ 190.10435 137.0
[M+HCOO]- 252.10529 160.9
[M+CH3COO]- 266.12094 185.9
[M+Na-2H]- 228.08176 146.6
[M]+ 207.10654 136.9
[M]- 207.10764 136.9
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

No patent data available for this compound.