CID 5288545

5-(3,3-dihydroxypropeny)-3-methoxy-benzene-1,2-diol

Structural Information

Molecular Formula
C10H12O5
SMILES
COC1=CC(=CC(=C1O)O)/C=C/C(O)O
InChI
InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+
InChIKey
QQVLKPZAOPJJCB-NSCUHMNNSA-N
Compound name
5-[(E)-3,3-dihydroxyprop-1-enyl]-3-methoxybenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

212.06847 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 143.8
[M+Na]+ 235.05769 151.6
[M-H]- 211.06119 142.7
[M+NH4]+ 230.10229 160.2
[M+K]+ 251.03163 148.6
[M+H-H2O]+ 195.06573 138.8
[M+HCOO]- 257.06667 162.2
[M+CH3COO]- 271.08232 177.8
[M+Na-2H]- 233.04314 146.2
[M]+ 212.06792 143.6
[M]- 212.06902 143.6
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