CID 479240

4-[(6-amino-5-nitro-pyrimidin-4-yl)amino]butan-1-ol

Structural Information

Molecular Formula
C8H13N5O3
SMILES
C1=NC(=C(C(=N1)NCCCCO)[N+](=O)[O-])N
InChI
InChI=1S/C8H13N5O3/c9-7-6(13(15)16)8(12-5-11-7)10-3-1-2-4-14/h5,14H,1-4H2,(H3,9,10,11,12)
InChIKey
UJKIVCANJPWNKP-UHFFFAOYSA-N
Compound name
4-[(6-amino-5-nitropyrimidin-4-yl)amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.10184 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10912 144.7
[M+Na]+ 250.09106 150.8
[M-H]- 226.09456 144.3
[M+NH4]+ 245.13566 157.9
[M+K]+ 266.06500 144.1
[M+H-H2O]+ 210.09910 141.2
[M+HCOO]- 272.10004 168.4
[M+CH3COO]- 286.11569 185.8
[M+Na-2H]- 248.07651 153.3
[M]+ 227.10129 141.7
[M]- 227.10239 141.7
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

No patent data available for this compound.