CID 34847

30194-71-9

Structural Information

Molecular Formula
C21H25ClN4O3
SMILES
C1CN(CCN1CCNC(=O)C2=C(C=C(C=C2)N)Cl)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H25ClN4O3/c22-18-12-16(23)2-3-17(18)21(27)24-5-6-25-7-9-26(10-8-25)13-15-1-4-19-20(11-15)29-14-28-19/h1-4,11-12H,5-10,13-14,23H2,(H,24,27)
InChIKey
BUCYPCWEDYLLRZ-UHFFFAOYSA-N
Compound name
4-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-2-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.16153 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16881 201.9
[M+Na]+ 439.15075 206.4
[M-H]- 415.15425 209.4
[M+NH4]+ 434.19535 209.0
[M+K]+ 455.12469 202.2
[M+H-H2O]+ 399.15879 191.5
[M+HCOO]- 461.15973 211.8
[M+CH3COO]- 475.17538 209.2
[M+Na-2H]- 437.13620 201.3
[M]+ 416.16098 201.3
[M]- 416.16208 201.3
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.