CID 84308

5-chloro-1-pentyne

Structural Information

Molecular Formula

SMILES

C#CCCCCl

InChI

InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2

InChIKey

UXFIKVWAAMKFQE-UHFFFAOYSA-N

Compound name

5-chloropent-1-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1980
Patents: 102.02363 Da
Monoisotopic Mass: 1.8
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]+	103.030906	114.8
[M+Na]+	125.012848	125.9
[M-H]-	101.016354	114.9
[M+NH4]+	120.057453	136.7
[M+K]+	140.986788	122.6
[M+H-H2O]+	85.020890	106.1
[M+HCOO]-	147.021831	129.5
[M+CH3COO]-	161.037481	176.4
[M+Na-2H]-	122.998296	121.9
[M]+	102.02308142	111.6
[M]-	102.02417858	111.6

Literature stripe

literature stripe

Patent stripe

patents stripe