CID 85389

1,1-diethoxyoct-2-yne

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCC#CC(OCC)OCC
InChI
InChI=1S/C12H22O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-9H2,1-3H3
InChIKey
YKXAYRBNHIHDSI-UHFFFAOYSA-N
Compound name
1,1-diethoxyoct-2-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

198.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 144.3
[M+Na]+ 221.151208 151.8
[M-H]- 197.154714 143.5
[M+NH4]+ 216.195813 162.0
[M+K]+ 237.125148 150.2
[M+H-H2O]+ 181.159250 133.2
[M+HCOO]- 243.160191 160.6
[M+CH3COO]- 257.175841 194.6
[M+Na-2H]- 219.136656 147.1
[M]+ 198.16144142 143.8
[M]- 198.16253858 143.8
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

patents stripe