CID 5281830

(+)-nyasol

Structural Information

Molecular Formula
C17H16O2
SMILES
C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChI
InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1
InChIKey
VEAUNWQYYMXIRB-XSHSDMCLSA-N
Compound name
4-[(1Z,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

102
Patents

252.11504 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12232 160.0
[M+Na]+ 275.10426 173.9
[M+NH4]+ 270.14886 167.7
[M+K]+ 291.07820 166.0
[M-H]- 251.10776 163.5
[M+Na-2H]- 273.08971 167.9
[M]+ 252.11449 162.9
[M]- 252.11559 162.9
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