CID 98454538

1598-17-0

Structural Information

Molecular Formula

C₁₁H₁₀F₁₄O₃

SMILES

C(C(COCC(C(C(F)(F)F)(F)F)(F)F)O)OCC(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C11H10F14O3/c12-6(13,8(16,17)10(20,21)22)3-27-1-5(26)2-28-4-7(14,15)9(18,19)11(23,24)25/h5,26H,1-4H2

InChIKey

VLFHADDJTCJDHD-UHFFFAOYSA-N

Compound name

1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 456.04065 Da
Monoisotopic Mass: 4.2
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]+	457.04793	162.1
[M+Na]+	479.02987	167.3
[M-H]-	455.03337	165.5
[M+NH4]+	474.07447	169.0
[M+K]+	495.00381	172.4
[M+H-H2O]+	439.03791	174.2
[M+HCOO]-	501.03885	179.1
[M+CH3COO]-	515.05450	227.5
[M+Na-2H]-	477.01532	159.4
[M]+	456.04010	159.5
[M]-	456.04120	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe