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

723
References

5002
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 144.3
[M+Na]+ 249.03696 150.4
[M-H]- 225.04046 143.9
[M+NH4]+ 244.08156 159.9
[M+K]+ 265.01090 149.0
[M+H-H2O]+ 209.04500 139.0
[M+HCOO]- 271.04594 161.4
[M+CH3COO]- 285.06159 182.5
[M+Na-2H]- 247.02241 144.7
[M]+ 226.04719 143.0
[M]- 226.04829 143.0
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

No patent data available for this compound.