CID 12039

Chorismic acid

Structural Information

Molecular Formula
C10H10O6
SMILES
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
InChI
InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKey
WTFXTQVDAKGDEY-HTQZYQBOSA-N
Compound name
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

722
References

5047
Patents

226.04774 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05502 146.5
[M+Na]+ 249.03696 154.6
[M+NH4]+ 244.08156 150.7
[M+K]+ 265.01090 153.3
[M-H]- 225.04046 143.6
[M+Na-2H]- 247.02241 147.6
[M]+ 226.04719 146.2
[M]- 226.04829 146.2
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