CID 496670

Nsc697134

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=C(C(=O)C(=CC1=O)C(C)CCC=C(C)C)O
InChI
InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)12-8-13(16)11(4)14(17)15(12)18/h6,8,10,17H,5,7H2,1-4H3
InChIKey
HNRKPBAGNHFUNQ-UHFFFAOYSA-N
Compound name
3-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

248.14125 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 155.6
[M+Na]+ 271.13047 163.1
[M-H]- 247.13397 158.1
[M+NH4]+ 266.17507 173.0
[M+K]+ 287.10441 160.0
[M+H-H2O]+ 231.13851 150.4
[M+HCOO]- 293.13945 174.5
[M+CH3COO]- 307.15510 196.6
[M+Na-2H]- 269.11592 154.3
[M]+ 248.14070 156.9
[M]- 248.14180 156.9
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.