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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.93868 181.3
[M+Na]+ 652.92062 185.4
[M-H]- 628.92412 193.0
[M+NH4]+ 647.96522 193.1
[M+K]+ 668.89456 198.1
[M+H-H2O]+ 612.92866 168.7
[M+HCOO]- 674.92960 198.6
[M+CH3COO]- 688.94525 251.9
[M+Na-2H]- 650.90607 182.4
[M]+ 629.93085 181.9
[M]- 629.93195 181.9
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

No patent data available for this compound.