CID 4913357

893724-10-2

Structural Information

Molecular Formula

C₁₂H₁₈O₅

SMILES

CC(C)OC(=O)C1(CC(=O)C1)C(=O)OC(C)C

InChI

InChI=1S/C12H18O5/c1-7(2)16-10(14)12(5-9(13)6-12)11(15)17-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

WOHVVNMAISCDLA-UHFFFAOYSA-N

Compound name

dipropan-2-yl 3-oxocyclobutane-1,1-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 242.11542 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]+	243.122696	156.3
[M+Na]+	265.104638	160.2
[M-H]-	241.108144	159.5
[M+NH4]+	260.149243	168.8
[M+K]+	281.078578	164.5
[M+H-H2O]+	225.112680	146.8
[M+HCOO]-	287.113621	173.9
[M+CH3COO]-	301.129271	196.5
[M+Na-2H]-	263.090086	155.5
[M]+	242.11487142	168.3
[M]-	242.11596858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe