CID 138890

6-dodecyne

Structural Information

Molecular Formula

C₁₂H₂₂

SMILES

CCCCCC#CCCCCC

InChI

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

InChIKey

IHPFQAOOSAGSPN-UHFFFAOYSA-N

Compound name

dodec-6-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 233
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]+	167.179426	138.1
[M+Na]+	189.161368	145.9
[M-H]-	165.164874	137.3
[M+NH4]+	184.205973	157.1
[M+K]+	205.135308	143.0
[M+H-H2O]+	149.169410	127.4
[M+HCOO]-	211.170351	154.9
[M+CH3COO]-	225.186001	190.7
[M+Na-2H]-	187.146816	142.2
[M]+	166.17160142	135.7
[M]-	166.17269858	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe