CID 3006288

Chembl504308

Structural Information

Molecular Formula
C12H14O5
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CCO)O
InChI
InChI=1S/C12H14O5/c1-6-8-5-17-12(15)9(8)10(14)7(3-4-13)11(6)16-2/h13-14H,3-5H2,1-2H3
InChIKey
CLFMXJZUAZXYDX-UHFFFAOYSA-N
Compound name
7-hydroxy-6-(2-hydroxyethyl)-5-methoxy-4-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

238.08412 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 148.7
[M+Na]+ 261.07334 158.8
[M-H]- 237.07684 152.3
[M+NH4]+ 256.11794 167.6
[M+K]+ 277.04728 157.2
[M+H-H2O]+ 221.08138 144.4
[M+HCOO]- 283.08232 168.7
[M+CH3COO]- 297.09797 188.8
[M+Na-2H]- 259.05879 152.1
[M]+ 238.08357 153.3
[M]- 238.08467 153.3
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