CID 4382

Epinine

Structural Information

Molecular Formula
C9H13NO2
SMILES
CNCCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
InChIKey
NGKZFDYBISXGGS-UHFFFAOYSA-N
Compound name
4-[2-(methylamino)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

513
References

1420
Patents

167.09464 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 134.7
[M+Na]+ 190.08386 142.2
[M-H]- 166.08736 136.1
[M+NH4]+ 185.12846 154.1
[M+K]+ 206.05780 139.5
[M+H-H2O]+ 150.09190 129.4
[M+HCOO]- 212.09284 157.7
[M+CH3COO]- 226.10849 177.4
[M+Na-2H]- 188.06931 140.8
[M]+ 167.09409 133.7
[M]- 167.09519 133.7
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