CID 479237

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

Structural Information

Molecular Formula
C8H11ClN4O3
SMILES
C1=NC(=C(C(=N1)Cl)[N+](=O)[O-])NCCCCO
InChI
InChI=1S/C8H11ClN4O3/c9-7-6(13(15)16)8(12-5-11-7)10-3-1-2-4-14/h5,14H,1-4H2,(H,10,11,12)
InChIKey
ZYYXAIQRTHDWQR-UHFFFAOYSA-N
Compound name
4-[(6-chloro-5-nitropyrimidin-4-yl)amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.05197 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05925 149.0
[M+Na]+ 269.04119 156.2
[M-H]- 245.04469 148.5
[M+NH4]+ 264.08579 162.8
[M+K]+ 285.01513 148.4
[M+H-H2O]+ 229.04923 146.6
[M+HCOO]- 291.05017 167.5
[M+CH3COO]- 305.06582 185.2
[M+Na-2H]- 267.02664 157.2
[M]+ 246.05142 149.5
[M]- 246.05252 149.5
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.