CID 578890

Schembl9780968

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC(=O)CC(C1(C#C)O)(C)C
InChI
InChI=1S/C11H14O2/c1-5-11(13)8(2)6-9(12)7-10(11,3)4/h1,6,13H,7H2,2-4H3
InChIKey
IENXNRSNFXHIOR-UHFFFAOYSA-N
Compound name
4-ethynyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

178.09938 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 136.1
[M+Na]+ 201.088598 148.4
[M-H]- 177.092104 138.7
[M+NH4]+ 196.133203 158.0
[M+K]+ 217.062538 143.5
[M+H-H2O]+ 161.096640 127.6
[M+HCOO]- 223.097581 151.4
[M+CH3COO]- 237.113231 188.0
[M+Na-2H]- 199.074046 141.0
[M]+ 178.09883142 130.6
[M]- 178.09992858 130.6
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