CID 2782473

9-chlorohexadecafluorononanoic acid

Structural Information

Molecular Formula
C9HClF16O2
SMILES
C(=O)(C(C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C9HClF16O2/c10-9(25,26)8(23,24)7(21,22)6(19,20)5(17,18)4(15,16)3(13,14)2(11,12)1(27)28/h(H,27,28)
InChIKey
QDGYPYFSHOUVLE-UHFFFAOYSA-N
Compound name
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

479.94095 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.94823 159.3
[M+Na]+ 502.93017 165.3
[M-H]- 478.93367 167.7
[M+NH4]+ 497.97477 168.8
[M+K]+ 518.90411 172.9
[M+H-H2O]+ 462.93821 149.4
[M+HCOO]- 524.93915 178.2
[M+CH3COO]- 538.95480 230.4
[M+Na-2H]- 500.91562 159.5
[M]+ 479.94040 160.5
[M]- 479.94150 160.5
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