CID 122602635

Mhopflca n=6

Structural Information

Molecular Formula
C9H5F13O3
SMILES
C(C(=O)O)OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H5F13O3/c10-4(11,2-25-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)
InChIKey
DGYHPBHYCWLZNB-UHFFFAOYSA-N
Compound name
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

408.0031 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.01038 174.1
[M+Na]+ 430.99232 157.2
[M-H]- 406.99582 155.9
[M+NH4]+ 426.03692 158.4
[M+K]+ 446.96626 179.9
[M+H-H2O]+ 391.00036 161.0
[M+HCOO]- 453.00130 169.7
[M+CH3COO]- 467.01695 219.1
[M+Na-2H]- 428.97777 176.7
[M]+ 408.00255 149.6
[M]- 408.00365 149.6
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