CID 131852858

1,1,1,2,2,3,3-heptafluoro-5-nitroheptan-4-ol

Structural Information

Molecular Formula
C7H8F7NO3
SMILES
CCC(C(C(C(C(F)(F)F)(F)F)(F)F)O)[N+](=O)[O-]
InChI
InChI=1S/C7H8F7NO3/c1-2-3(15(17)18)4(16)5(8,9)6(10,11)7(12,13)14/h3-4,16H,2H2,1H3
InChIKey
BWCQJJODWLOTSV-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3-heptafluoro-5-nitroheptan-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

287.03925 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04653 145.8
[M+Na]+ 310.02847 152.8
[M-H]- 286.03197 136.4
[M+NH4]+ 305.07307 161.3
[M+K]+ 326.00241 147.6
[M+H-H2O]+ 270.03651 141.4
[M+HCOO]- 332.03745 170.1
[M+CH3COO]- 346.05310 192.3
[M+Na-2H]- 308.01392 150.7
[M]+ 287.03870 133.8
[M]- 287.03980 133.8
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.