CID 3076862

1-(3-methyl-5-chloro-2-benzoxazolinone-6-yl)-2-(4-(2-methoxyphenyl)piperazine-1-yl)ethanol

Structural Information

Molecular Formula
C21H24ClN3O4
SMILES
CN1C2=C(C=C(C(=C2)Cl)C(CN3CCN(CC3)C4=CC=CC=C4OC)O)OC1=O
InChI
InChI=1S/C21H24ClN3O4/c1-23-17-12-15(22)14(11-20(17)29-21(23)27)18(26)13-24-7-9-25(10-8-24)16-5-3-4-6-19(16)28-2/h3-6,11-12,18,26H,7-10,13H2,1-2H3
InChIKey
DFFQJMBSOICISI-UHFFFAOYSA-N
Compound name
5-chloro-6-[1-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.14554 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15282 198.8
[M+Na]+ 440.13476 207.8
[M-H]- 416.13826 205.2
[M+NH4]+ 435.17936 206.6
[M+K]+ 456.10870 202.5
[M+H-H2O]+ 400.14280 188.4
[M+HCOO]- 462.14374 208.2
[M+CH3COO]- 476.15939 207.5
[M+Na-2H]- 438.12021 197.5
[M]+ 417.14499 203.4
[M]- 417.14609 203.4
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

No patent data available for this compound.