CID 122398729

2,2-difluoro-3-iodocycloheptan-1-one

Structural Information

Molecular Formula
C7H9F2IO
SMILES
C1CCC(=O)C(C(C1)I)(F)F
InChI
InChI=1S/C7H9F2IO/c8-7(9)5(10)3-1-2-4-6(7)11/h5H,1-4H2
InChIKey
KUFPFIRHCCPUQP-UHFFFAOYSA-N
Compound name
2,2-difluoro-3-iodocycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.9666 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.97388 127.6
[M+Na]+ 296.95582 126.9
[M-H]- 272.95932 123.3
[M+NH4]+ 292.00042 143.9
[M+K]+ 312.92976 134.6
[M+H-H2O]+ 256.96386 119.1
[M+HCOO]- 318.96480 141.4
[M+CH3COO]- 332.98045 188.1
[M+Na-2H]- 294.94127 121.2
[M]+ 273.96605 117.3
[M]- 273.96715 117.3
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.