CID 189062

Isochorismic acid

Structural Information

Molecular Formula
C10H10O6
SMILES
C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
InChI
InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKey
NTGWPRCCOQCMGE-YUMQZZPRSA-N
Compound name
(5S,6S)-5-(1-carboxyethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

110
References

579
Patents

226.04774 Da
Monoisotopic Mass

0.8
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

literature stripe

Patent stripe

patents stripe