CID 17005

Alpha-methyldopamine

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC(CC1=CC(=C(C=C1)O)O)N
InChI
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3
InChIKey
KSRGADMGIRTXAF-UHFFFAOYSA-N
Compound name
4-(2-aminopropyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

62
References

540
Patents

167.09464 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 135.9
[M+Na]+ 190.083858 143.1
[M-H]- 166.087364 136.8
[M+NH4]+ 185.128463 154.9
[M+K]+ 206.057798 140.5
[M+H-H2O]+ 150.091900 130.6
[M+HCOO]- 212.092841 157.2
[M+CH3COO]- 226.108491 177.7
[M+Na-2H]- 188.069306 139.5
[M]+ 167.09409142 133.2
[M]- 167.09518858 133.2
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