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

literature stripe

Patent stripe

patents stripe