CID 469967

2-[2-[(5-chloropyrimidin-2-yl)-[1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol

Structural Information

Molecular Formula
C14H25ClN4O2
SMILES
CCC(CO)NCCN(C1=NC=C(C=N1)Cl)C(CC)CO
InChI
InChI=1S/C14H25ClN4O2/c1-3-12(9-20)16-5-6-19(13(4-2)10-21)14-17-7-11(15)8-18-14/h7-8,12-13,16,20-21H,3-6,9-10H2,1-2H3
InChIKey
MKUIKQAVXKWJTC-UHFFFAOYSA-N
Compound name
2-[2-[(5-chloropyrimidin-2-yl)-(1-hydroxybutan-2-yl)amino]ethylamino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1666 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17388 174.9
[M+Na]+ 339.15582 178.7
[M-H]- 315.15932 173.6
[M+NH4]+ 334.20042 186.2
[M+K]+ 355.12976 175.2
[M+H-H2O]+ 299.16386 166.7
[M+HCOO]- 361.16480 188.8
[M+CH3COO]- 375.18045 210.6
[M+Na-2H]- 337.14127 176.2
[M]+ 316.16605 177.7
[M]- 316.16715 177.7
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

No patent data available for this compound.