CID 3045663

1-(3-amino-3-oxopropyl)-4-(3-chlorophenyl)-1-methylpiperazinium iodide

Structural Information

Molecular Formula
C14H21ClN3O
SMILES
C[N+]1(CCN(CC1)C2=CC(=CC=C2)Cl)CCC(=O)N
InChI
InChI=1S/C14H20ClN3O/c1-18(8-5-14(16)19)9-6-17(7-10-18)13-4-2-3-12(15)11-13/h2-4,11H,5-10H2,1H3,(H-,16,19)/p+1
InChIKey
YXXHUXVDNWUSQQ-UHFFFAOYSA-O
Compound name
3-[4-(3-chlorophenyl)-1-methylpiperazin-1-ium-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.13733 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14461 163.4
[M+Na]+ 305.12655 169.1
[M-H]- 281.13005 166.1
[M+NH4]+ 300.17115 178.5
[M+K]+ 321.10049 158.6
[M+H-H2O]+ 265.13459 158.3
[M+HCOO]- 327.13553 175.6
[M+CH3COO]- 341.15118 193.2
[M+Na-2H]- 303.11200 168.3
[M]+ 282.13678 159.0
[M]- 282.13788 159.0
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

No patent data available for this compound.