CID 2566080

5-chloro-2-(4-ethylpiperazin-1-yl)aniline

Structural Information

Molecular Formula
C12H18ClN3
SMILES
CCN1CCN(CC1)C2=C(C=C(C=C2)Cl)N
InChI
InChI=1S/C12H18ClN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(13)9-11(12)14/h3-4,9H,2,5-8,14H2,1H3
InChIKey
KLVUMLIJOJJXAM-UHFFFAOYSA-N
Compound name
5-chloro-2-(4-ethylpiperazin-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

239.11893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12621 156.0
[M+Na]+ 262.10815 163.1
[M-H]- 238.11165 158.8
[M+NH4]+ 257.15275 171.4
[M+K]+ 278.08209 157.8
[M+H-H2O]+ 222.11619 147.8
[M+HCOO]- 284.11713 169.8
[M+CH3COO]- 298.13278 193.7
[M+Na-2H]- 260.09360 158.7
[M]+ 239.11838 152.5
[M]- 239.11948 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe