CID 636822

Alpha-asarone

Structural Information

Molecular Formula
C12H16O3
SMILES
C/C=C/C1=CC(=C(C=C1OC)OC)OC
InChI
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
InChIKey
RKFAZBXYICVSKP-AATRIKPKSA-N
Compound name
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1067
References

2027
Patents

208.10994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 143.9
[M+Na]+ 231.099158 153.2
[M-H]- 207.102664 148.2
[M+NH4]+ 226.143763 163.8
[M+K]+ 247.073098 151.7
[M+H-H2O]+ 191.107200 138.2
[M+HCOO]- 253.108141 168.5
[M+CH3COO]- 267.123791 188.4
[M+Na-2H]- 229.084606 148.7
[M]+ 208.10939142 149.8
[M]- 208.11048858 149.8
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