CID 6428479

Octan-2-yl heptafluorobutanoate

Structural Information

Molecular Formula
C12H17F7O2
SMILES
CCCCCCC(C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H17F7O2/c1-3-4-5-6-7-8(2)21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3
InChIKey
CQNVNDNWIKZAAI-UHFFFAOYSA-N
Compound name
octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.11166 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11894 168.2
[M+Na]+ 349.10088 174.6
[M-H]- 325.10438 159.2
[M+NH4]+ 344.14548 182.1
[M+K]+ 365.07482 172.5
[M+H-H2O]+ 309.10892 157.9
[M+HCOO]- 371.10986 176.7
[M+CH3COO]- 385.12551 209.5
[M+Na-2H]- 347.08633 168.2
[M]+ 326.11111 161.5
[M]- 326.11221 161.5
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.