CID 44423946

Chembl226250

Structural Information

Molecular Formula
C15H19BrN4O
SMILES
C1=CC(=CC=C1C2=C(N=C(N=C2N)N)CCCCCO)Br
InChI
InChI=1S/C15H19BrN4O/c16-11-7-5-10(6-8-11)13-12(4-2-1-3-9-21)19-15(18)20-14(13)17/h5-8,21H,1-4,9H2,(H4,17,18,19,20)
InChIKey
LVEJARFBEJFXNH-UHFFFAOYSA-N
Compound name
5-[2,6-diamino-5-(4-bromophenyl)pyrimidin-4-yl]pentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.07422 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08150 173.3
[M+Na]+ 373.06344 183.2
[M-H]- 349.06694 177.7
[M+NH4]+ 368.10804 186.2
[M+K]+ 389.03738 168.8
[M+H-H2O]+ 333.07148 169.6
[M+HCOO]- 395.07242 191.5
[M+CH3COO]- 409.08807 211.9
[M+Na-2H]- 371.04889 177.2
[M]+ 350.07367 190.0
[M]- 350.07477 190.0
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.