CID 3614883

12-cl-perfluorododecanoic acid

Structural Information

Molecular Formula

C₁₂HClF₂₂O₂

SMILES

C(=O)(C(C(C(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)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C12HClF22O2/c13-12(34,35)11(32,33)10(30,31)9(28,29)8(26,27)7(24,25)6(22,23)5(20,21)4(18,19)3(16,17)2(14,15)1(36)37/h(H,36,37)

InChIKey

DIRFOJTVNYDFBA-UHFFFAOYSA-N

Compound name

12-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-docosafluorododecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 629.9314 Da
Monoisotopic Mass: 7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	630.938676	181.3
[M+Na]+	652.920618	185.4
[M-H]-	628.924124	193.0
[M+NH4]+	647.965223	193.1
[M+K]+	668.894558	198.1
[M+H-H2O]+	612.928660	168.7
[M+HCOO]-	674.929601	198.6
[M+CH3COO]-	688.945251	251.9
[M+Na-2H]-	650.906066	182.4
[M]+	629.93085142	181.9
[M]-	629.93194858	181.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.