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

3
Patents

200.06847 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.075746 141.4
[M+Na]+ 223.057688 148.8
[M-H]- 199.061194 142.5
[M+NH4]+ 218.102293 164.9
[M+K]+ 239.031628 148.4
[M+H-H2O]+ 183.065730 139.4
[M+HCOO]- 245.066671 157.9
[M+CH3COO]- 259.082321 178.8
[M+Na-2H]- 221.043136 144.2
[M]+ 200.06792142 141.8
[M]- 200.06901858 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe