CID 24834890

Brn 4442408

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(=O)O[C@@H]1[C@H](CCCC2=CC=CC=C12)O
InChI
InChI=1S/C13H16O3/c1-9(14)16-13-11-7-3-2-5-10(11)6-4-8-12(13)15/h2-3,5,7,12-13,15H,4,6,8H2,1H3/t12-,13-/m0/s1
InChIKey
CPMMXYMSSNBMHY-STQMWFEESA-N
Compound name
[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 143.7
[M+Na]+ 243.099158 148.5
[M-H]- 219.102664 147.9
[M+NH4]+ 238.143763 161.5
[M+K]+ 259.073098 150.7
[M+H-H2O]+ 203.107200 139.5
[M+HCOO]- 265.108141 161.8
[M+CH3COO]- 279.123791 188.1
[M+Na-2H]- 241.084606 148.0
[M]+ 220.10939142 139.8
[M]- 220.11048858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.