CID 10982307

8-acetamido-1,1,15,15-tetrachloropentadeca-3-yne

Structural Information

Molecular Formula
C17H27Cl4NO
SMILES
CC(=O)NC(CCCCCCC(Cl)Cl)CCCC#CCC(Cl)Cl
InChI
InChI=1S/C17H27Cl4NO/c1-14(23)22-15(10-6-2-4-8-12-16(18)19)11-7-3-5-9-13-17(20)21/h15-17H,2-4,6-8,10-13H2,1H3,(H,22,23)
InChIKey
XXUGBSMDILTLJG-UHFFFAOYSA-N
Compound name
N-(1,1,15,15-tetrachloropentadec-3-yn-8-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.0847 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09198 186.5
[M+Na]+ 424.07392 192.6
[M-H]- 400.07742 182.7
[M+NH4]+ 419.11852 197.6
[M+K]+ 440.04786 184.4
[M+H-H2O]+ 384.08196 178.4
[M+HCOO]- 446.08290 182.3
[M+CH3COO]- 460.09855 226.3
[M+Na-2H]- 422.05937 181.1
[M]+ 401.08415 185.3
[M]- 401.08525 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.