CID 12840705

33386-20-8

Structural Information

Molecular Formula
C12H21N5
SMILES
C1CN(CCN1CCCCN)C2=NC=CC=N2
InChI
InChI=1S/C12H21N5/c13-4-1-2-7-16-8-10-17(11-9-16)12-14-5-3-6-15-12/h3,5-6H,1-2,4,7-11,13H2
InChIKey
YDQAUSHJSHIVAD-UHFFFAOYSA-N
Compound name
4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

164
Patents

235.1797 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.186976 158.1
[M+Na]+ 258.168918 162.6
[M-H]- 234.172424 157.4
[M+NH4]+ 253.213523 169.3
[M+K]+ 274.142858 158.4
[M+H-H2O]+ 218.176960 147.1
[M+HCOO]- 280.177901 173.7
[M+CH3COO]- 294.193551 193.5
[M+Na-2H]- 256.154366 163.0
[M]+ 235.17915142 152.8
[M]- 235.18024858 152.8
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