CID 28720897

3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride

Structural Information

Molecular Formula
C13H21N3
SMILES
CN1CCN(CC1)CCC2=CC(=CC=C2)N
InChI
InChI=1S/C13H21N3/c1-15-7-9-16(10-8-15)6-5-12-3-2-4-13(14)11-12/h2-4,11H,5-10,14H2,1H3
InChIKey
BUKDRFCAGJUZMF-UHFFFAOYSA-N
Compound name
3-[2-(4-methylpiperazin-1-yl)ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

219.17355 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.18083 153.5
[M+Na]+ 242.16277 158.6
[M-H]- 218.16627 156.1
[M+NH4]+ 237.20737 168.6
[M+K]+ 258.13671 154.7
[M+H-H2O]+ 202.17081 144.5
[M+HCOO]- 264.17175 171.7
[M+CH3COO]- 278.18740 191.8
[M+Na-2H]- 240.14822 157.1
[M]+ 219.17300 148.1
[M]- 219.17410 148.1
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