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]+ 221.11722 143.7
[M+Na]+ 243.09916 148.5
[M-H]- 219.10266 147.9
[M+NH4]+ 238.14376 161.5
[M+K]+ 259.07310 150.7
[M+H-H2O]+ 203.10720 139.5
[M+HCOO]- 265.10814 161.8
[M+CH3COO]- 279.12379 188.1
[M+Na-2H]- 241.08461 148.0
[M]+ 220.10939 139.8
[M]- 220.11049 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.