CID 13613754

10412-04-1

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1CCC2=C(CC1)C(=O)OC2=O

InChI

InChI=1S/C9H10O3/c10-8-6-4-2-1-3-5-7(6)9(11)12-8/h1-5H2

InChIKey

CVNJOSWQRUPTGE-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-4H-cyclohepta[c]furan-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 166.06299 Da
Monoisotopic Mass: 1.8
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]+	167.070266	127.8
[M+Na]+	189.052208	134.0
[M-H]-	165.055714	134.0
[M+NH4]+	184.096813	148.5
[M+K]+	205.026148	136.7
[M+H-H2O]+	149.060250	124.2
[M+HCOO]-	211.061191	148.0
[M+CH3COO]-	225.076841	178.5
[M+Na-2H]-	187.037656	133.2
[M]+	166.06244142	124.1
[M]-	166.06353858	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe