CID 41640

Brn 1224730

Structural Information

Molecular Formula
C17H20ClNO5
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN3CCOCC3)O)Cl)C
InChI
InChI=1S/C17H20ClNO5/c1-3-23-17(21)13-10(2)24-12-8-11(16(20)15(18)14(12)13)9-19-4-6-22-7-5-19/h8,20H,3-7,9H2,1-2H3
InChIKey
OFLKTCIOLCBSLL-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-5-hydroxy-2-methyl-6-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

353.103 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11028 180.8
[M+Na]+ 376.09222 190.0
[M-H]- 352.09572 187.5
[M+NH4]+ 371.13682 193.3
[M+K]+ 392.06616 187.5
[M+H-H2O]+ 336.10026 174.3
[M+HCOO]- 398.10120 192.6
[M+CH3COO]- 412.11685 209.5
[M+Na-2H]- 374.07767 181.5
[M]+ 353.10245 187.5
[M]- 353.10355 187.5
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