CID 162755

N-beta-alanyldopamine

Structural Information

Molecular Formula
C11H16N2O3
SMILES
C1=CC(=C(C=C1CCNC(=O)CCN)O)O
InChI
InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)
InChIKey
KGZWXTYWZFMLSQ-UHFFFAOYSA-N
Compound name
3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

27
Patents

224.11609 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.123366 150.2
[M+Na]+ 247.105308 155.9
[M-H]- 223.108814 150.7
[M+NH4]+ 242.149913 166.4
[M+K]+ 263.079248 152.9
[M+H-H2O]+ 207.113350 143.8
[M+HCOO]- 269.114291 172.3
[M+CH3COO]- 283.129941 189.8
[M+Na-2H]- 245.090756 153.2
[M]+ 224.11554142 148.2
[M]- 224.11663858 148.2
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