CID 5287432

2-(3-carboxypropionyl)-6-hydroxy-cyclohexa-2,4-diene carboxylic acid

Structural Information

Molecular Formula
C11H12O6
SMILES
C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O
InChI
InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKey
QJYRAJSESKVEAE-PSASIEDQSA-N
Compound name
(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

60
Patents

240.06339 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07067 148.9
[M+Na]+ 263.05261 154.6
[M-H]- 239.05611 148.4
[M+NH4]+ 258.09721 164.0
[M+K]+ 279.02655 152.9
[M+H-H2O]+ 223.06065 143.4
[M+HCOO]- 285.06159 165.7
[M+CH3COO]- 299.07724 185.5
[M+Na-2H]- 261.03806 148.8
[M]+ 240.06284 148.0
[M]- 240.06394 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe