CID 107117

3-sec-butylphenol

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CCC(C)C1=CC(=CC=C1)O

InChI

InChI=1S/C10H14O/c1-3-8(2)9-5-4-6-10(11)7-9/h4-8,11H,3H2,1-2H3

InChIKey

NBYBZLCUXTUWBA-UHFFFAOYSA-N

Compound name

3-butan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1217
Patents: 150.10446 Da
Monoisotopic Mass: 3.3
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]+	151.11174	131.9
[M+Na]+	173.09368	139.2
[M-H]-	149.09718	134.4
[M+NH4]+	168.13828	152.8
[M+K]+	189.06762	137.2
[M+H-H2O]+	133.10172	126.9
[M+HCOO]-	195.10266	154.0
[M+CH3COO]-	209.11831	175.7
[M+Na-2H]-	171.07913	137.3
[M]+	150.10391	131.6
[M]-	150.10501	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe