CID 5316316

Daucic acid

Structural Information

Molecular Formula
C7H8O7
SMILES
C1=C(OC(C(C1O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)
InChIKey
KUKCUROTFRBUNU-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

73
Patents

204.02701 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.03429 137.0
[M+Na]+ 227.01623 143.7
[M-H]- 203.01973 136.3
[M+NH4]+ 222.06083 151.8
[M+K]+ 242.99017 143.8
[M+H-H2O]+ 187.02427 132.1
[M+HCOO]- 249.02521 152.1
[M+CH3COO]- 263.04086 175.4
[M+Na-2H]- 225.00168 139.1
[M]+ 204.02646 135.2
[M]- 204.02756 135.2
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