CID 6852154

4-[(1s,2s,5s)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Structural Information

Molecular Formula
C16H20O3
SMILES
CC1=CC[C@]2(C[C@@H]1[C@H](OC2)C3=CC=C(C=C3)O)CO
InChI
InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChIKey
XXIFNRNIQJKFLP-XHSDSOJGSA-N
Compound name
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

260.14124 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14852 159.9
[M+Na]+ 283.13046 166.3
[M-H]- 259.13396 163.7
[M+NH4]+ 278.17506 177.7
[M+K]+ 299.10440 163.2
[M+H-H2O]+ 243.13850 153.4
[M+HCOO]- 305.13944 174.0
[M+CH3COO]- 319.15509 170.7
[M+Na-2H]- 281.11591 166.0
[M]+ 260.14069 157.5
[M]- 260.14179 157.5
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