CID 361356

Nsc624382

Structural Information

Molecular Formula
C12H16O2
SMILES
CCOC1=CC(=O)C(CC1)CC#CC
InChI
InChI=1S/C12H16O2/c1-3-5-6-10-7-8-11(14-4-2)9-12(10)13/h9-10H,4,6-8H2,1-2H3
InChIKey
JNAMITDVSNLXBU-UHFFFAOYSA-N
Compound name
6-but-2-ynyl-3-ethoxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

192.11504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 140.6
[M+Na]+ 215.10426 149.9
[M-H]- 191.10776 142.7
[M+NH4]+ 210.14886 158.5
[M+K]+ 231.07820 146.1
[M+H-H2O]+ 175.11230 129.4
[M+HCOO]- 237.11324 156.7
[M+CH3COO]- 251.12889 192.0
[M+Na-2H]- 213.08971 143.7
[M]+ 192.11449 135.8
[M]- 192.11559 135.8
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

patents stripe