CID 489104

Ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate

Structural Information

Molecular Formula
C18H25NO5
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCC(CNC(C)C)O)C
InChI
InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3
InChIKey
QVJVMNUTCGTBCH-UHFFFAOYSA-N
Compound name
ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

335.17328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.18056 181.3
[M+Na]+ 358.16250 187.5
[M-H]- 334.16600 185.3
[M+NH4]+ 353.20710 195.8
[M+K]+ 374.13644 186.7
[M+H-H2O]+ 318.17054 174.7
[M+HCOO]- 380.17148 201.6
[M+CH3COO]- 394.18713 213.1
[M+Na-2H]- 356.14795 181.7
[M]+ 335.17273 189.0
[M]- 335.17383 189.0
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