CID 12310

2-pentyne

Structural Information

Molecular Formula

C₅H₈

SMILES

CCC#CC

InChI

InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3

InChIKey

NKTDTMONXHODTI-UHFFFAOYSA-N

Compound name

pent-2-yne

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 49276
Patents: 68.0626 Da
Monoisotopic Mass: 1.9
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]+	69.069876	109.8
[M+Na]+	91.051818	120.1
[M-H]-	67.055324	110.1
[M+NH4]+	86.096423	132.2
[M+K]+	107.025758	119.0
[M+H-H2O]+	51.059860	100.3
[M+HCOO]-	113.060801	128.6
[M+CH3COO]-	127.076451	172.3
[M+Na-2H]-	89.037266	117.3
[M]+	68.06205142	105.0
[M]-	68.06314858	105.0

Literature stripe

literature stripe

Patent stripe

patents stripe