CID 118766

1-chloro-5-dodecyne

Structural Information

Molecular Formula
C12H21Cl
SMILES
CCCCCCC#CCCCCCl
InChI
InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-6,9-12H2,1H3
InChIKey
SSMXADXDVIARFI-UHFFFAOYSA-N
Compound name
1-chlorododec-5-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.13318 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.