CID 3065928

1,4-dimethylendothall

Structural Information

Molecular Formula
C10H14O5
SMILES
CC12CCC(O1)(C(C2C(=O)O)C(=O)O)C
InChI
InChI=1S/C10H14O5/c1-9-3-4-10(2,15-9)6(8(13)14)5(9)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
LOIACBOKCRBDOQ-UHFFFAOYSA-N
Compound name
1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

214.08412 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09140 144.9
[M+Na]+ 237.07334 150.8
[M+NH4]+ 232.11794 153.8
[M+K]+ 253.04728 149.1
[M-H]- 213.07684 142.9
[M+Na-2H]- 235.05879 145.4
[M]+ 214.08357 144.9
[M]- 214.08467 144.9
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