CID 158739

2-methoxystypandrone

Structural Information

Molecular Formula
C14H12O5
SMILES
CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)O
InChI
InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3
InChIKey
SSHJHOVVYKCJJI-UHFFFAOYSA-N
Compound name
6-acetyl-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

20
Patents

260.06848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07576 150.9
[M+Na]+ 283.05770 161.8
[M-H]- 259.06120 155.5
[M+NH4]+ 278.10230 169.0
[M+K]+ 299.03164 159.3
[M+H-H2O]+ 243.06574 145.5
[M+HCOO]- 305.06668 171.3
[M+CH3COO]- 319.08233 198.0
[M+Na-2H]- 281.04315 153.5
[M]+ 260.06793 155.1
[M]- 260.06903 155.1
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