CID 11080564

8-acetamido-1,1,1,15,15-pentachloropentadeca-3,12-diyne

Structural Information

Molecular Formula
C17H22Cl5NO
SMILES
CC(=O)NC(CCCC#CCC(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl
InChI
InChI=1S/C17H22Cl5NO/c1-14(24)23-15(10-6-2-3-8-12-16(18)19)11-7-4-5-9-13-17(20,21)22/h15-16H,2,4,6-7,10-13H2,1H3,(H,23,24)
InChIKey
PHCUUSBWIFRVFM-UHFFFAOYSA-N
Compound name
N-(1,1,1,15,15-pentachloropentadeca-3,12-diyn-8-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.0144 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.02168 186.4
[M+Na]+ 454.00362 194.5
[M-H]- 430.00712 184.5
[M+NH4]+ 449.04822 194.0
[M+K]+ 469.97756 186.9
[M+H-H2O]+ 414.01166 177.0
[M+HCOO]- 476.01260 177.8
[M+CH3COO]- 490.02825 235.3
[M+Na-2H]- 451.98907 181.8
[M]+ 431.01385 180.1
[M]- 431.01495 180.1
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.