CID 139594223

Perfluoro ether tridecanoic acid

Structural Information

Molecular Formula
C12HF23O3
SMILES
C(=O)(C(C(C(C(C(C(C(C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C12HF23O3/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)38-12(33,34)35/h(H,36,37)
InChIKey
ARUMSHADURRXBN-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-11-(trifluoromethoxy)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

629.9559 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.96318 181.7
[M+Na]+ 652.94512 185.1
[M-H]- 628.94862 193.3
[M+NH4]+ 647.98972 193.5
[M+K]+ 668.91906 197.5
[M+H-H2O]+ 612.95316 168.9
[M+HCOO]- 674.95410 198.6
[M+CH3COO]- 688.96975 252.3
[M+Na-2H]- 650.93057 182.5
[M]+ 629.95535 179.9
[M]- 629.95645 179.9
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

No patent data available for this compound.