CID 171341

Brn 0084922

Structural Information

Molecular Formula

C₉H₁₂O₅

SMILES

CC12CCC(O1)C(C2C(=O)O)C(=O)O

InChI

InChI=1S/C9H12O5/c1-9-3-2-4(14-9)5(7(10)11)6(9)8(12)13/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)

InChIKey

DDNGJMQCLPJRCI-UHFFFAOYSA-N

Compound name

1-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 200.06847 Da
Monoisotopic Mass: -0.3
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]+	201.07575	141.4
[M+Na]+	223.05769	147.4
[M+NH4]+	218.10229	149.0
[M+K]+	239.03163	147.6
[M-H]-	199.06119	139.4
[M+Na-2H]-	221.04314	140.4
[M]+	200.06792	141.2
[M]-	200.06902	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe