CID 162567

Scytalone

Structural Information

Molecular Formula
C10H10O4
SMILES
C1[C@H](CC(=O)C2=C1C=C(C=C2O)O)O
InChI
InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m1/s1
InChIKey
RTWVXIIKUFSDJB-SSDOTTSWSA-N
Compound name
(3R)-3,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

52
Patents

194.0579 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 137.0
[M+Na]+ 217.047118 145.8
[M-H]- 193.050624 138.2
[M+NH4]+ 212.091723 156.0
[M+K]+ 233.021058 142.4
[M+H-H2O]+ 177.055160 132.4
[M+HCOO]- 239.056101 154.7
[M+CH3COO]- 253.071751 177.3
[M+Na-2H]- 215.032566 142.0
[M]+ 194.05735142 134.4
[M]- 194.05844858 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe