CID 16211398

142010-50-2

Structural Information

Molecular Formula

C₁₁H₄F₁₇NO

SMILES

C(CN=C=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/C11H4F17NO/c12-4(13,1-2-29-3-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2

InChIKey

XBIIIDIAZYSZBI-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-isocyanatodecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 39
Patents: 489.00214 Da
Monoisotopic Mass: 7.2
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]+	490.009416	166.4
[M+Na]+	511.991358	174.6
[M-H]-	487.994864	174.8
[M+NH4]+	507.035963	176.6
[M+K]+	527.965298	181.1
[M+H-H2O]+	471.999400	156.4
[M+HCOO]-	534.000341	188.1
[M+CH3COO]-	548.015991	239.2
[M+Na-2H]-	509.976806	166.7
[M]+	489.00159142	164.2
[M]-	489.00268858	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe