CID 44719469

Allylescaline

Structural Information

Molecular Formula
C13H19NO3
SMILES
COC1=CC(=CC(=C1OCC=C)OC)CCN
InChI
InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3
InChIKey
JNUAYHHGCXYBHX-UHFFFAOYSA-N
Compound name
2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

158
Patents

237.13649 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 153.8
[M+Na]+ 260.125708 161.6
[M-H]- 236.129214 157.2
[M+NH4]+ 255.170313 171.7
[M+K]+ 276.099648 159.3
[M+H-H2O]+ 220.133750 147.2
[M+HCOO]- 282.134691 178.3
[M+CH3COO]- 296.150341 196.4
[M+Na-2H]- 258.111156 157.0
[M]+ 237.13594142 158.2
[M]- 237.13703858 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe