CID 21100

Metanephrine

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CNCC(C1=CC(=C(C=C1)O)OC)O

InChI

InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3

InChIKey

JWJCTZKFYGDABJ-UHFFFAOYSA-N

Compound name

4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1166
References: 1770
Patents: 197.1052 Da
Monoisotopic Mass: -1.0
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]+	198.112476	142.7
[M+Na]+	220.094418	149.4
[M-H]-	196.097924	143.9
[M+NH4]+	215.139023	160.7
[M+K]+	236.068358	147.5
[M+H-H2O]+	180.102460	136.9
[M+HCOO]-	242.103401	164.6
[M+CH3COO]-	256.119051	183.5
[M+Na-2H]-	218.079866	146.9
[M]+	197.10465142	142.9
[M]-	197.10574858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe