CID 5321047

Atractylodin

Structural Information

Molecular Formula
C13H10O
SMILES
C/C=C/C#CC#C/C=C/C1=CC=CO1
InChI
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
InChIKey
GRBKWAXRYIITKG-QFMFQGICSA-N
Compound name
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

49
References

175
Patents

182.07317 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.08045 165.6
[M+Na]+ 205.06239 174.3
[M+NH4]+ 200.10699 166.0
[M+K]+ 221.03633 164.0
[M-H]- 181.06589 154.9
[M+Na-2H]- 203.04784 163.6
[M]+ 182.07262 162.5
[M]- 182.07372 162.5
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