CID 53438585

Propan-2-yl heptadecafluorononanoate

Structural Information

Molecular Formula

C₁₂H₇F₁₇O₂

SMILES

CC(C)OC(=O)C(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/c1-3(2)31-4(30)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/h3H,1-2H3

InChIKey

UQUBSYBWYVTSRS-UHFFFAOYSA-N

Compound name

propan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 506.01746 Da
Monoisotopic Mass: 6.7
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	172.9
[M+Na]+	529.006678	179.3
[M-H]-	505.010184	181.7
[M+NH4]+	524.051283	185.0
[M+K]+	544.980618	188.0
[M+H-H2O]+	489.014720	163.7
[M+HCOO]-	551.015661	189.8
[M+CH3COO]-	565.031311	239.0
[M+Na-2H]-	526.992126	172.6
[M]+	506.01691142	171.9
[M]-	506.01800858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe