CID 3087978

116796-00-0

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC1=CC(=C(C(=C1)CO)O)CC2=CN=CN2

InChI

InChI=1S/C12H14N2O2/c1-8-2-9(4-11-5-13-7-14-11)12(16)10(3-8)6-15/h2-3,5,7,15-16H,4,6H2,1H3,(H,13,14)

InChIKey

CEPBGDOKCKFPQK-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-4-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 218.10553 Da
Monoisotopic Mass: 1.7
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]+	219.112806	148.6
[M+Na]+	241.094748	157.4
[M-H]-	217.098254	149.5
[M+NH4]+	236.139353	164.6
[M+K]+	257.068688	152.3
[M+H-H2O]+	201.102790	141.4
[M+HCOO]-	263.103731	167.8
[M+CH3COO]-	277.119381	181.3
[M+Na-2H]-	239.080196	151.6
[M]+	218.10498142	147.3
[M]-	218.10607858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe