CID 361273

Nsc624216

Structural Information

Molecular Formula
C14H12O5
SMILES
C=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O
InChI
InChI=1S/C14H12O5/c1-2-3-8(15)7-6-11(18)12-9(16)4-5-10(17)13(12)14(7)19/h2,4-6,8,15-17H,1,3H2
InChIKey
QDSRVBQEKQUNDK-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-2-(1-hydroxybut-3-enyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.06848 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07576 153.5
[M+Na]+ 283.05770 162.5
[M-H]- 259.06120 154.8
[M+NH4]+ 278.10230 169.8
[M+K]+ 299.03164 158.2
[M+H-H2O]+ 243.06574 148.3
[M+HCOO]- 305.06668 170.7
[M+CH3COO]- 319.08233 192.1
[M+Na-2H]- 281.04315 155.6
[M]+ 260.06793 153.6
[M]- 260.06903 153.6
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.