CID 121629

4-benzyl-m-cresol

Structural Information

Molecular Formula

C₁₄H₁₄O

SMILES

CC1=C(C=CC(=C1)O)CC2=CC=CC=C2

InChI

InChI=1S/C14H14O/c1-11-9-14(15)8-7-13(11)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3

InChIKey

JEVXSIZPUPMGGA-UHFFFAOYSA-N

Compound name

4-benzyl-3-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 198.10446 Da
Monoisotopic Mass: 3.9
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]+	199.11174	142.7
[M+Na]+	221.09368	150.9
[M-H]-	197.09718	148.5
[M+NH4]+	216.13828	161.6
[M+K]+	237.06762	146.7
[M+H-H2O]+	181.10172	136.2
[M+HCOO]-	243.10266	165.9
[M+CH3COO]-	257.11831	183.7
[M+Na-2H]-	219.07913	149.0
[M]+	198.10391	142.2
[M]-	198.10501	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe