CID 479238

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

Structural Information

Molecular Formula
C11H17N5O3
SMILES
C1CC1NC2=NC=NC(=C2[N+](=O)[O-])NCCCCO
InChI
InChI=1S/C11H17N5O3/c17-6-2-1-5-12-10-9(16(18)19)11(14-7-13-10)15-8-3-4-8/h7-8,17H,1-6H2,(H2,12,13,14,15)
InChIKey
KKELIMZFULLSMY-UHFFFAOYSA-N
Compound name
4-[[6-(cyclopropylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.13315 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14043 153.4
[M+Na]+ 290.12237 160.1
[M-H]- 266.12587 157.0
[M+NH4]+ 285.16697 160.8
[M+K]+ 306.09631 150.9
[M+H-H2O]+ 250.13041 149.4
[M+HCOO]- 312.13135 177.3
[M+CH3COO]- 326.14700 196.8
[M+Na-2H]- 288.10782 162.1
[M]+ 267.13260 153.6
[M]- 267.13370 153.6
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.