CID 131753100

Asparenyol

Structural Information

Molecular Formula
C18H16O3
SMILES
COC1=CC=C(C=C1)OC/C=C\C#CC2=CC=C(C=C2)O
InChI
InChI=1S/C18H16O3/c1-20-17-10-12-18(13-11-17)21-14-4-2-3-5-15-6-8-16(19)9-7-15/h2,4,6-13,19H,14H2,1H3/b4-2-
InChIKey
MYCBDFJVVJREPO-RQOWECAXSA-N
Compound name
4-[(Z)-5-(4-methoxyphenoxy)pent-3-en-1-ynyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.10995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 168.6
[M+Na]+ 303.09917 178.4
[M-H]- 279.10267 171.6
[M+NH4]+ 298.14377 182.1
[M+K]+ 319.07311 171.1
[M+H-H2O]+ 263.10721 155.2
[M+HCOO]- 325.10815 185.2
[M+CH3COO]- 339.12380 202.0
[M+Na-2H]- 301.08462 171.2
[M]+ 280.10940 164.8
[M]- 280.11050 164.8
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