CID 68768

1-(2-methoxy-4-amino-5-chloro-benzamido)-4-piperonyl-piperazine maleate

Structural Information

Molecular Formula
C20H22ClN3O4
SMILES
COC1=CC(=C(C=C1C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)Cl)N
InChI
InChI=1S/C20H22ClN3O4/c1-26-18-10-16(22)15(21)9-14(18)20(25)24-6-4-23(5-7-24)11-13-2-3-17-19(8-13)28-12-27-17/h2-3,8-10H,4-7,11-12,22H2,1H3
InChIKey
XBYVCKARLGAKEX-UHFFFAOYSA-N
Compound name
(4-amino-5-chloro-2-methoxyphenyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

403.12988 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.13716 197.5
[M+Na]+ 426.11910 204.1
[M-H]- 402.12260 205.8
[M+NH4]+ 421.16370 205.7
[M+K]+ 442.09304 200.8
[M+H-H2O]+ 386.12714 187.8
[M+HCOO]- 448.12808 206.9
[M+CH3COO]- 462.14373 206.0
[M+Na-2H]- 424.10455 196.1
[M]+ 403.12933 199.0
[M]- 403.13043 199.0
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