CID 12933490

37858-04-1

Structural Information

Molecular Formula

C₁₂H₇F₁₇O₂

SMILES

CC(=O)OCCC(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/C12H7F17O2/c1-4(30)31-3-2-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3

InChIKey

CPOHLPPQNCULDC-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 506.01746 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]+	507.024736	170.2
[M+Na]+	529.006678	176.2
[M-H]-	505.010184	177.6
[M+NH4]+	524.051283	181.0
[M+K]+	544.980618	184.5
[M+H-H2O]+	489.014720	160.5
[M+HCOO]-	551.015661	189.2
[M+CH3COO]-	565.031311	238.5
[M+Na-2H]-	526.992126	169.5
[M]+	506.01691142	169.2
[M]-	506.01800858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe