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]+ 193.12232 138.2
[M+Na]+ 215.10426 143.0
[M-H]- 191.10776 141.1
[M+NH4]+ 210.14886 156.5
[M+K]+ 231.07820 144.0
[M+H-H2O]+ 175.11230 134.4
[M+HCOO]- 237.11324 155.8
[M+CH3COO]- 251.12889 181.5
[M+Na-2H]- 213.08971 143.6
[M]+ 192.11449 132.2
[M]- 192.11559 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.