CID 101545603

6-chloroperfluorohexylphosphonic acid

Structural Information

Molecular Formula
C6H2ClF12O3P
SMILES
C(C(C(C(F)(F)Cl)(F)F)(F)F)(C(C(F)(F)P(=O)(O)O)(F)F)(F)F
InChI
InChI=1S/C6H2ClF12O3P/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)23(20,21)22/h(H2,20,21,22)
InChIKey
SSYJCIUXWUSGKG-UHFFFAOYSA-N
Compound name
(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

415.92386 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.93114 173.8
[M+Na]+ 438.91308 155.5
[M-H]- 414.91658 157.1
[M+NH4]+ 433.95768 157.0
[M+K]+ 454.88702 179.1
[M+H-H2O]+ 398.92112 160.9
[M+HCOO]- 460.92206 172.5
[M+CH3COO]- 474.93771 216.1
[M+Na-2H]- 436.89853 178.5
[M]+ 415.92331 150.7
[M]- 415.92441 150.7
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