CID 7009313

129705-30-2

Structural Information

Molecular Formula

C₁₀H₂₂O₂

SMILES

CC(C)[C@H](CC[C@@H](C(C)C)O)O

InChI

InChI=1S/C10H22O2/c1-7(2)9(11)5-6-10(12)8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-/m0/s1

InChIKey

IIEGQVRKIRPFFP-UWVGGRQHSA-N

Compound name

(3S,6S)-2,7-dimethyloctane-3,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 174.16199 Da
Monoisotopic Mass: 2.4
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]+	175.169266	145.9
[M+Na]+	197.151208	149.7
[M-H]-	173.154714	142.9
[M+NH4]+	192.195813	164.7
[M+K]+	213.125148	149.5
[M+H-H2O]+	157.159250	141.3
[M+HCOO]-	219.160191	161.8
[M+CH3COO]-	233.175841	181.5
[M+Na-2H]-	195.136656	144.6
[M]+	174.16144142	145.1
[M]-	174.16253858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe