CID 54679371

Nsc632937

Structural Information

Molecular Formula
C10H12O6
SMILES
COC(=O)C1=C(C(=C(CC1)C(=O)OC)O)O
InChI
InChI=1S/C10H12O6/c1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11/h11-12H,3-4H2,1-2H3
InChIKey
DSTCLHWPPKAYGK-UHFFFAOYSA-N
Compound name
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.06339 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07067 144.7
[M+Na]+ 251.05261 152.3
[M-H]- 227.05611 146.2
[M+NH4]+ 246.09721 161.7
[M+K]+ 267.02655 151.9
[M+H-H2O]+ 211.06065 139.4
[M+HCOO]- 273.06159 164.2
[M+CH3COO]- 287.07724 184.6
[M+Na-2H]- 249.03806 146.2
[M]+ 228.06284 146.9
[M]- 228.06394 146.9
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.