CID 140583

5-dodecyne

Structural Information

Molecular Formula

C₁₂H₂₂

SMILES

CCCCCCC#CCCCC

InChI

InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-9,11H2,1-2H3

InChIKey

JQPXWRQCSIYOOP-UHFFFAOYSA-N

Compound name

dodec-5-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 500
Patents: 166.17215 Da
Monoisotopic Mass: 5.5
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]+	167.17943	138.1
[M+Na]+	189.16137	145.9
[M-H]-	165.16487	137.3
[M+NH4]+	184.20597	157.1
[M+K]+	205.13531	143.0
[M+H-H2O]+	149.16941	127.4
[M+HCOO]-	211.17035	154.9
[M+CH3COO]-	225.18600	190.7
[M+Na-2H]-	187.14682	142.2
[M]+	166.17160	135.7
[M]-	166.17270	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe