CID 2760321

1h,1h-perfluoro-1-dodecanol

Structural Information

Molecular Formula
C12H3F23O
SMILES
C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C12H3F23O/c13-2(14,1-36)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h36H,1H2
InChIKey
SHTZQFTXUMCALC-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

284
Patents

599.9817 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.98898 178.2
[M+Na]+ 622.97092 181.6
[M-H]- 598.97442 187.2
[M+NH4]+ 618.01552 187.7
[M+K]+ 638.94486 193.9
[M+H-H2O]+ 582.97896 164.9
[M+HCOO]- 644.97990 196.5
[M+CH3COO]- 658.99555 250.1
[M+Na-2H]- 620.95637 179.0
[M]+ 599.98115 176.2
[M]- 599.98225 176.2
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