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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.075756	153.5
[M+Na]+	283.057698	162.5
[M-H]-	259.061204	154.8
[M+NH4]+	278.102303	169.8
[M+K]+	299.031638	158.2
[M+H-H2O]+	243.065740	148.3
[M+HCOO]-	305.066681	170.7
[M+CH3COO]-	319.082331	192.1
[M+Na-2H]-	281.043146	155.6
[M]+	260.06793142	153.6
[M]-	260.06902858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe