CID 59496539

1,1-difluoro-4-isocyanatocyclohexane

Structural Information

Molecular Formula
C7H9F2NO
SMILES
C1CC(CCC1N=C=O)(F)F
InChI
InChI=1S/C7H9F2NO/c8-7(9)3-1-6(2-4-7)10-5-11/h6H,1-4H2
InChIKey
DMMOKMVFVOULFR-UHFFFAOYSA-N
Compound name
1,1-difluoro-4-isocyanatocyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

161.06522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07250 128.6
[M+Na]+ 184.05444 135.9
[M-H]- 160.05794 130.8
[M+NH4]+ 179.09904 151.6
[M+K]+ 200.02838 134.8
[M+H-H2O]+ 144.06248 121.9
[M+HCOO]- 206.06342 150.5
[M+CH3COO]- 220.07907 179.5
[M+Na-2H]- 182.03989 135.0
[M]+ 161.06467 122.9
[M]- 161.06577 122.9
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

patents stripe