CID 20531062

3-carbomethoxy-4-hydroxyphenylglyoxal hydrate

Structural Information

Molecular Formula
C10H8O5
SMILES
COC(=O)C1=C(C=CC(=C1)C(=O)C=O)O
InChI
InChI=1S/C10H8O5/c1-15-10(14)7-4-6(9(13)5-11)2-3-8(7)12/h2-5,12H,1H3
InChIKey
MPLHCFBMCCBBKT-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-5-oxaldehydoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

208.03717 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.044446 138.9
[M+Na]+ 231.026388 147.5
[M-H]- 207.029894 141.9
[M+NH4]+ 226.070993 157.2
[M+K]+ 247.000328 146.4
[M+H-H2O]+ 191.034430 133.4
[M+HCOO]- 253.035371 161.4
[M+CH3COO]- 267.051021 182.9
[M+Na-2H]- 229.011836 142.5
[M]+ 208.03662142 142.0
[M]- 208.03771858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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