CID 15942662

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

Structural Information

Molecular Formula
C17H22O2
SMILES
CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)C3=CC=C(C=C3)O
InChI
InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKey
BBZPJHFECDCNGT-BPUTZDHNSA-N
Compound name
4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

258.162 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16928 160.5
[M+Na]+ 281.15122 167.9
[M-H]- 257.15472 166.0
[M+NH4]+ 276.19582 179.5
[M+K]+ 297.12516 164.9
[M+H-H2O]+ 241.15926 154.0
[M+HCOO]- 303.16020 175.6
[M+CH3COO]- 317.17585 172.1
[M+Na-2H]- 279.13667 165.7
[M]+ 258.16145 159.1
[M]- 258.16255 159.1
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