CID 68384

2-methyldopamine

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC1=C(C=CC(=C1O)O)CCN
InChI
InChI=1S/C9H13NO2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3,11-12H,4-5,10H2,1H3
InChIKey
NSEVRAZZUOXAHQ-UHFFFAOYSA-N
Compound name
4-(2-aminoethyl)-3-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

130
References

3652
Patents

167.09464 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 135.1
[M+Na]+ 190.083858 143.6
[M-H]- 166.087364 136.4
[M+NH4]+ 185.128463 154.6
[M+K]+ 206.057798 140.6
[M+H-H2O]+ 150.091900 130.1
[M+HCOO]- 212.092841 157.5
[M+CH3COO]- 226.108491 178.0
[M+Na-2H]- 188.069306 139.4
[M]+ 167.09409142 133.6
[M]- 167.09518858 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe