CID 10220146

Refchem:1093114

Structural Information

Molecular Formula
C13H20O3
SMILES
CC(=O)C=C=C1C(CC(CC1(C)O)O)(C)C
InChI
InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3
InChIKey
QMXLZUOHZGYGDY-UHFFFAOYSA-N
Compound name
4-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

51
Patents

224.14125 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 148.9
[M+Na]+ 247.13047 156.1
[M-H]- 223.13397 149.9
[M+NH4]+ 242.17507 170.4
[M+K]+ 263.10441 153.1
[M+H-H2O]+ 207.13851 146.3
[M+HCOO]- 269.13945 165.0
[M+CH3COO]- 283.15510 185.3
[M+Na-2H]- 245.11592 150.9
[M]+ 224.14070 145.7
[M]- 224.14180 145.7
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

No patent data available for this compound.