CID 41641

Brn 0896602

Structural Information

Molecular Formula
C18H23ClN2O4
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)CN3CCN(CC3)C)O)Cl)C
InChI
InChI=1S/C18H23ClN2O4/c1-4-24-18(23)14-11(2)25-13-9-12(17(22)16(19)15(13)14)10-21-7-5-20(3)6-8-21/h9,22H,4-8,10H2,1-3H3
InChIKey
GJWHAXNIKLQMGG-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-5-hydroxy-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

366.13464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14192 186.3
[M+Na]+ 389.12386 195.8
[M-H]- 365.12736 191.0
[M+NH4]+ 384.16846 198.5
[M+K]+ 405.09780 191.5
[M+H-H2O]+ 349.13190 178.7
[M+HCOO]- 411.13284 197.0
[M+CH3COO]- 425.14849 213.9
[M+Na-2H]- 387.10931 184.9
[M]+ 366.13409 192.0
[M]- 366.13519 192.0
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