CID 138395139

8-chloroperfluorooctylphosphonic acid

Structural Information

Molecular Formula
C8H2ClF16O3P
SMILES
C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(F)(F)P(=O)(O)O)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H2ClF16O3P/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)29(26,27)28/h(H2,26,27,28)
InChIKey
JTUDXWNBUPNSAX-UHFFFAOYSA-N
Compound name
(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

515.9175 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.92478 166.1
[M+Na]+ 538.90672 169.5
[M-H]- 514.91022 175.2
[M+NH4]+ 533.95132 174.5
[M+K]+ 554.88066 176.8
[M+H-H2O]+ 498.91476 147.9
[M+HCOO]- 560.91570 186.7
[M+CH3COO]- 574.93135 233.2
[M+Na-2H]- 536.89217 163.0
[M]+ 515.91695 165.8
[M]- 515.91805 165.8
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

patents stripe