CID 54679372

Nsc632938

Structural Information

Molecular Formula
C9H10O6
SMILES
COC(=O)C1=C(C(=C(C1)C(=O)OC)O)O
InChI
InChI=1S/C9H10O6/c1-14-8(12)4-3-5(9(13)15-2)7(11)6(4)10/h10-11H,3H2,1-2H3
InChIKey
KPTUUTPAONOVKJ-UHFFFAOYSA-N
Compound name
dimethyl 4,5-dihydroxycyclopenta-3,5-diene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.04774 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05502 140.9
[M+Na]+ 237.03696 149.7
[M-H]- 213.04046 142.8
[M+NH4]+ 232.08156 160.3
[M+K]+ 253.01090 149.3
[M+H-H2O]+ 197.04500 136.3
[M+HCOO]- 259.04594 162.8
[M+CH3COO]- 273.06159 181.1
[M+Na-2H]- 235.02241 141.8
[M]+ 214.04719 144.7
[M]- 214.04829 144.7
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.