CID 117754

1-tridecyne

Structural Information

Molecular Formula

C₁₃H₂₄

SMILES

CCCCCCCCCCCC#C

InChI

InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1H,4-13H2,2H3

InChIKey

GZEDKDBFUBPZNG-UHFFFAOYSA-N

Compound name

tridec-1-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1379
Patents: 180.1878 Da
Monoisotopic Mass: 6.2
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]+	181.19508	141.4
[M+Na]+	203.17702	148.7
[M-H]-	179.18052	140.4
[M+NH4]+	198.22162	159.8
[M+K]+	219.15096	145.5
[M+H-H2O]+	163.18506	130.5
[M+HCOO]-	225.18600	157.9
[M+CH3COO]-	239.20165	194.6
[M+Na-2H]-	201.16247	145.0
[M]+	180.18725	139.5
[M]-	180.18835	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe