CID 9612

7-fluoro-1-heptyne

Structural Information

Molecular Formula

C₇H₁₁F

SMILES

C#CCCCCCF

InChI

InChI=1S/C7H11F/c1-2-3-4-5-6-7-8/h1H,3-7H2

InChIKey

RIUFVBVJZNDZOJ-UHFFFAOYSA-N

Compound name

7-fluorohept-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 114.08448 Da
Monoisotopic Mass: 2.4
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]+	115.09176	118.2
[M+Na]+	137.07370	127.5
[M-H]-	113.07720	116.7
[M+NH4]+	132.11830	138.7
[M+K]+	153.04764	125.6
[M+H-H2O]+	97.081740	107.3
[M+HCOO]-	159.08268	135.5
[M+CH3COO]-	173.09833	180.7
[M+Na-2H]-	135.05915	124.3
[M]+	114.08393	113.1
[M]-	114.08503	113.1

Literature stripe

literature stripe

Patent stripe

patents stripe