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

2
Annotation Hits: 0
References: 0
Patents: 575.9641 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	576.971376	179.7
[M+Na]+	598.953318	185.3
[M-H]-	574.956824	190.9
[M+NH4]+	593.997923	192.0
[M+K]+	614.927258	196.0
[M+H-H2O]+	558.961360	169.3
[M+HCOO]-	620.962301	193.2
[M+CH3COO]-	634.977951	246.0
[M+Na-2H]-	596.938766	180.3
[M]+	575.96355142	175.9
[M]-	575.96464858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.