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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.169266	152.0
[M+Na]+	257.151208	161.0
[M-H]-	233.154714	157.1
[M+NH4]+	252.195813	175.2
[M+K]+	273.125148	157.1
[M+H-H2O]+	217.159250	148.2
[M+HCOO]-	279.160191	171.5
[M+CH3COO]-	293.175841	188.5
[M+Na-2H]-	255.136656	154.3
[M]+	234.16144142	151.0
[M]-	234.16253858	151.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.