CID 11005154

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

Structural Information

Molecular Formula
C17H21Cl6NO
SMILES
CC(=O)NC(CCCC#CCC(Cl)(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl
InChI
InChI=1S/C17H21Cl6NO/c1-14(25)24-15(10-6-2-4-8-12-16(18,19)20)11-7-3-5-9-13-17(21,22)23/h15H,2-3,6-7,10-13H2,1H3,(H,24,25)
InChIKey
LRVUEDNFXURUBM-UHFFFAOYSA-N
Compound name
N-(1,1,1,15,15,15-hexachloropentadeca-3,12-diyn-8-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.97543 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.98271 195.3
[M+Na]+ 487.96465 202.8
[M-H]- 463.96815 192.5
[M+NH4]+ 483.00925 201.6
[M+K]+ 503.93859 195.8
[M+H-H2O]+ 447.97269 186.5
[M+HCOO]- 509.97363 183.5
[M+CH3COO]- 523.98928 237.8
[M+Na-2H]- 485.95010 190.2
[M]+ 464.97488 187.6
[M]- 464.97598 187.6
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.