CID 12713057

78945-29-6

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CCCCCC(C)(C)C1=CC(=CC(=C1)O)O

InChI

InChI=1S/C14H22O2/c1-4-5-6-7-14(2,3)11-8-12(15)10-13(16)9-11/h8-10,15-16H,4-7H2,1-3H3

InChIKey

ZQXKNTJUDCHFPK-UHFFFAOYSA-N

Compound name

5-(2-methylheptan-2-yl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 222.16199 Da
Monoisotopic Mass: 5.0
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]+	223.16927	153.6
[M+Na]+	245.15121	160.3
[M-H]-	221.15471	154.5
[M+NH4]+	240.19581	171.3
[M+K]+	261.12515	157.0
[M+H-H2O]+	205.15925	148.5
[M+HCOO]-	267.16019	172.4
[M+CH3COO]-	281.17584	187.9
[M+Na-2H]-	243.13666	157.5
[M]+	222.16144	154.8
[M]-	222.16254	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe