CID 265117

4666-80-2

Structural Information

Molecular Formula
C10H8O6
SMILES
C1=CC(=O)C(=C(C(=C1)CC(=O)O)C(=O)O)O
InChI
InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)
InChIKey
GROJNADPOMHDCI-UHFFFAOYSA-N
Compound name
7-(carboxymethyl)-2-hydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

224.03209 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03937 137.4
[M+Na]+ 247.02131 143.4
[M-H]- 223.02481 139.2
[M+NH4]+ 242.06591 152.5
[M+K]+ 262.99525 147.6
[M+H-H2O]+ 207.02935 133.1
[M+HCOO]- 269.03029 156.3
[M+CH3COO]- 283.04594 184.0
[M+Na-2H]- 245.00676 139.3
[M]+ 224.03154 135.3
[M]- 224.03264 135.3
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