CID 123509

12-chloro-5-dodecyne

Structural Information

Molecular Formula

C₁₂H₂₁Cl

SMILES

CCCCC#CCCCCCCCl

InChI

InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3

InChIKey

DJJGBABLSKSRGV-UHFFFAOYSA-N

Compound name

12-chlorododec-5-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 200.13318 Da
Monoisotopic Mass: 5.2
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]+	201.14046	143.4
[M+Na]+	223.12240	152.2
[M-H]-	199.12590	142.5
[M+NH4]+	218.16700	162.0
[M+K]+	239.09634	147.0
[M+H-H2O]+	183.13044	133.5
[M+HCOO]-	245.13138	156.2
[M+CH3COO]-	259.14703	194.0
[M+Na-2H]-	221.10785	147.1
[M]+	200.13263	142.5
[M]-	200.13373	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe