CID 139596370

Dpflca_5_n, n=4

Structural Information

Molecular Formula
C12HF21O2
SMILES
C(=C(/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)\F)(\C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)/F
InChI
InChI=1S/C12HF21O2/c13-1(2(14)5(17,18)8(23,24)11(29,30)12(31,32)33)4(15,16)7(21,22)10(27,28)9(25,26)6(19,20)3(34)35/h(H,34,35)/b2-1+
InChIKey
OCDFFBCZZNVINH-OWOJBTEDSA-N
Compound name
(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.9641 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.97138 160.5
[M+Na]+ 598.95332 160.6
[M+NH4]+ 593.99792 160.6
[M+K]+ 614.92726 161.1
[M-H]- 574.95682 160.3
[M+Na-2H]- 596.93877 161.1
[M]+ 575.96355 160.4
[M]- 575.96465 160.4
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.