CID 10347

Meconic acid

Structural Information

Molecular Formula
C7H4O7
SMILES
C1=C(OC(=C(C1=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)
InChIKey
ZEGRKMXCOCRTCS-UHFFFAOYSA-N
Compound name
3-hydroxy-4-oxopyran-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

750
Patents

199.9957 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00298 131.8
[M+Na]+ 222.98492 141.3
[M-H]- 198.98842 133.4
[M+NH4]+ 218.02952 147.6
[M+K]+ 238.95886 141.3
[M+H-H2O]+ 182.99296 126.6
[M+HCOO]- 244.99390 151.6
[M+CH3COO]- 259.00955 176.0
[M+Na-2H]- 220.97037 136.3
[M]+ 199.99515 134.0
[M]- 199.99625 134.0
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