CID 53945206

Schembl6984237

Structural Information

Molecular Formula
C7H6O5
SMILES
C1=CC(=C(C(=C1)O)OC(=O)O)O
InChI
InChI=1S/C7H6O5/c8-4-2-1-3-5(9)6(4)12-7(10)11/h1-3,8-9H,(H,10,11)
InChIKey
JAPFWXFJJPJNKH-UHFFFAOYSA-N
Compound name
(2,6-dihydroxyphenyl) hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

170.02153 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.028806 129.7
[M+Na]+ 193.010748 138.3
[M-H]- 169.014254 130.2
[M+NH4]+ 188.055353 148.2
[M+K]+ 208.984688 136.8
[M+H-H2O]+ 153.018790 124.8
[M+HCOO]- 215.019731 150.7
[M+CH3COO]- 229.035381 169.7
[M+Na-2H]- 190.996196 134.9
[M]+ 170.02098142 129.8
[M]- 170.02207858 129.8
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

patents stripe