Epinephrine (C9H13NO3)

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

CNC[C@@H](C1=CC(=C(C=C1)O)O)O

InChI

InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

InChIKey

UCTWMZQNUQWSLP-VIFPVBQESA-N

Compound name

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

Related CIDs

2D Structure

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]+	184.096816	138.7
[M+Na]+	206.078758	145.3
[M-H]-	182.082264	138.7
[M+NH4]+	201.123363	156.5
[M+K]+	222.052698	142.8
[M+H-H2O]+	166.086800	133.3
[M+HCOO]-	228.087741	159.3
[M+CH3COO]-	242.103391	178.0
[M+Na-2H]-	204.064206	142.9
[M]+	183.08899142	136.6
[M]-	183.09008858	136.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

184.096816

138.7

[M+Na]+

206.078758

145.3

[M-H]-

182.082264

138.7

[M+NH4]+

201.123363

156.5

[M+K]+

222.052698

142.8

[M+H-H2O]+

166.086800

133.3

[M+HCOO]-

228.087741

159.3

[M+CH3COO]-

242.103391

178.0

[M+Na-2H]-

204.064206

142.9

[M]+

183.08899142

136.6

[M]-

183.09008858

136.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Epinephrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe