CID 139596024

Dpflca_n_1, n=8

Structural Information

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

2D Structure

compound 2d structure
2
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 179.7
[M+Na]+ 598.95332 185.3
[M-H]- 574.95682 190.9
[M+NH4]+ 593.99792 192.0
[M+K]+ 614.92726 196.0
[M+H-H2O]+ 558.96136 169.3
[M+HCOO]- 620.96230 193.2
[M+CH3COO]- 634.97795 246.0
[M+Na-2H]- 596.93877 180.3
[M]+ 575.96355 175.9
[M]- 575.96465 175.9
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.