CID 12445741

35697-16-6

Structural Information

Molecular Formula
C10H12O3
SMILES
C1[C@@H]([C@@H](CC2=C1C=CC=C2O)O)O
InChI
InChI=1S/C10H12O3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-3,9-13H,4-5H2/t9-,10+/m0/s1
InChIKey
AUKZSCHMOAPNEN-VHSXEESVSA-N
Compound name
(6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

180.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 135.7
[M+Na]+ 203.067858 143.4
[M-H]- 179.071364 136.5
[M+NH4]+ 198.112463 155.2
[M+K]+ 219.041798 140.0
[M+H-H2O]+ 163.075900 131.0
[M+HCOO]- 225.076841 153.0
[M+CH3COO]- 239.092491 174.6
[M+Na-2H]- 201.053306 141.2
[M]+ 180.07809142 131.9
[M]- 180.07918858 131.9
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

patents stripe