CID 268359

4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoic acid

Structural Information

Molecular Formula
C7H6F7NO4
SMILES
C(C(C[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C7H6F7NO4/c8-5(9,6(10,11)7(12,13)14)3(1-4(16)17)2-15(18)19/h3H,1-2H2,(H,16,17)
InChIKey
MMHHDSOESNPFFR-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

301.0185 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.02578 147.2
[M+Na]+ 324.00772 154.3
[M-H]- 300.01122 157.4
[M+NH4]+ 319.05232 160.4
[M+K]+ 339.98166 149.0
[M+H-H2O]+ 284.01576 142.6
[M+HCOO]- 346.01670 168.8
[M+CH3COO]- 360.03235 193.1
[M+Na-2H]- 321.99317 152.5
[M]+ 301.01795 149.0
[M]- 301.01905 149.0
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.