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]+ 630.963176 181.7
[M+Na]+ 652.945118 185.1
[M-H]- 628.948624 193.3
[M+NH4]+ 647.989723 193.5
[M+K]+ 668.919058 197.5
[M+H-H2O]+ 612.953160 168.9
[M+HCOO]- 674.954101 198.6
[M+CH3COO]- 688.969751 252.3
[M+Na-2H]- 650.930566 182.5
[M]+ 629.95535142 179.9
[M]- 629.95644858 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.