CID 10014270

Herbertenediol

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CC(=C(C(=C1)O)O)[C@]2(CCCC2(C)C)C
InChI
InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3/t15-/m1/s1
InChIKey
GPNWEPCCGRBHED-OAHLLOKOSA-N
Compound name
5-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

234.16199 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 152.0
[M+Na]+ 257.15121 161.0
[M-H]- 233.15471 157.1
[M+NH4]+ 252.19581 175.2
[M+K]+ 273.12515 157.1
[M+H-H2O]+ 217.15925 148.2
[M+HCOO]- 279.16019 171.5
[M+CH3COO]- 293.17584 188.5
[M+Na-2H]- 255.13666 154.3
[M]+ 234.16144 151.0
[M]- 234.16254 151.0
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

No patent data available for this compound.