CID 239799

1,3-cyclopentanedicarboxylic anhydride

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

C1CC2CC1C(=O)OC2=O

InChI

InChI=1S/C7H8O3/c8-6-4-1-2-5(3-4)7(9)10-6/h4-5H,1-3H2

InChIKey

HVHURIINGLSKBG-UHFFFAOYSA-N

Compound name

3-oxabicyclo[3.2.1]octane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 242
Patents: 140.04735 Da
Monoisotopic Mass: 0.5
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]+	141.054626	123.0
[M+Na]+	163.036568	131.4
[M-H]-	139.040074	126.8
[M+NH4]+	158.081173	147.0
[M+K]+	179.010508	131.2
[M+H-H2O]+	123.044610	119.3
[M+HCOO]-	185.045551	143.0
[M+CH3COO]-	199.061201	172.0
[M+Na-2H]-	161.022016	130.0
[M]+	140.04680142	122.3
[M]-	140.04789858	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe