CID 4339355

1-(perfluoro-n-octyl)tetradecane

Structural Information

Molecular Formula
C22H29F17
SMILES
CCCCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H29F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-14H2,1H3
InChIKey
IWIJPSWAAIRVQF-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodocosane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

616.19977 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.20705 204.6
[M+Na]+ 639.18899 208.9
[M-H]- 615.19249 205.7
[M+NH4]+ 634.23359 212.2
[M+K]+ 655.16293 220.6
[M+H-H2O]+ 599.19703 192.9
[M+HCOO]- 661.19797 221.4
[M+CH3COO]- 675.21362 260.7
[M+Na-2H]- 637.17444 199.2
[M]+ 616.19922 202.8
[M]- 616.20032 202.8
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

patents stripe