CID 85844

15448-58-5

Structural Information

Molecular Formula

C₁₀H₆O₃

SMILES

C1=CC=C2C(=C1)C(=O)C3C(C2=O)O3

InChI

InChI=1S/C10H6O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-4,9-10H

InChIKey

TVVRFUOKLKGUKT-UHFFFAOYSA-N

Compound name

1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 75
Patents: 174.0317 Da
Monoisotopic Mass: 1.0
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]+	175.03898	133.4
[M+Na]+	197.02092	146.0
[M-H]-	173.02442	141.1
[M+NH4]+	192.06552	150.1
[M+K]+	212.99486	143.5
[M+H-H2O]+	157.02896	127.5
[M+HCOO]-	219.02990	154.3
[M+CH3COO]-	233.04555	148.0
[M+Na-2H]-	195.00637	142.8
[M]+	174.03115	138.0
[M]-	174.03225	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe