CID 24834894

1,2-cis-1-hydroxymethylbenzosuberan

Structural Information

Molecular Formula
C12H16O2
SMILES
C1C[C@@H]([C@@H](C2=CC=CC=C2C1)O)CO
InChI
InChI=1S/C12H16O2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7,10,12-14H,3,5-6,8H2/t10-,12+/m1/s1
InChIKey
WOWBREGKDWWGTO-PWSUYJOCSA-N
Compound name
(5S,6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.11504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 138.2
[M+Na]+ 215.104258 143.0
[M-H]- 191.107764 141.1
[M+NH4]+ 210.148863 156.5
[M+K]+ 231.078198 144.0
[M+H-H2O]+ 175.112300 134.4
[M+HCOO]- 237.113241 155.8
[M+CH3COO]- 251.128891 181.5
[M+Na-2H]- 213.089706 143.6
[M]+ 192.11449142 132.2
[M]- 192.11558858 132.2
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.