CID 7436

Adrenalone

Structural Information

Molecular Formula
C9H11NO3
SMILES
CNCC(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
InChIKey
PZMVOUYYNKPMSI-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

27
References

1643
Patents

181.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 136.8
[M+Na]+ 204.06312 144.2
[M-H]- 180.06662 138.3
[M+NH4]+ 199.10772 155.3
[M+K]+ 220.03706 141.9
[M+H-H2O]+ 164.07116 131.3
[M+HCOO]- 226.07210 159.2
[M+CH3COO]- 240.08775 179.6
[M+Na-2H]- 202.04857 141.6
[M]+ 181.07335 135.9
[M]- 181.07445 135.9
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