CID 20098

Ethyl 3,5-dihydroxybenzoate hemihydrate

Structural Information

Molecular Formula
C9H10O4
SMILES
CCOC(=O)C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
InChIKey
APHYVLPIZUVDTK-UHFFFAOYSA-N
Compound name
ethyl 3,5-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

246
Patents

182.0579 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 135.5
[M+Na]+ 205.04712 143.8
[M-H]- 181.05062 137.1
[M+NH4]+ 200.09172 154.4
[M+K]+ 221.02106 142.2
[M+H-H2O]+ 165.05516 130.3
[M+HCOO]- 227.05610 157.2
[M+CH3COO]- 241.07175 176.0
[M+Na-2H]- 203.03257 140.1
[M]+ 182.05735 136.8
[M]- 182.05845 136.8
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