CID 473814

[(1r,4s)-4-(6-amino-5-nitro-pyrimidin-4-ylamino)-cyclobut-2-enyl]-methanol

Structural Information

Molecular Formula
C9H11N5O3
SMILES
C1=C[C@@H]([C@@H]1CO)NC2=NC=NC(=C2[N+](=O)[O-])N
InChI
InChI=1S/C9H11N5O3/c10-8-7(14(16)17)9(12-4-11-8)13-6-2-1-5(6)3-15/h1-2,4-6,15H,3H2,(H3,10,11,12,13)/t5-,6-/m0/s1
InChIKey
IURQUGBSMCWXDE-WDSKDSINSA-N
Compound name
[(1R,4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]cyclobut-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.08618 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09346 148.5
[M+Na]+ 260.07540 153.0
[M-H]- 236.07890 150.9
[M+NH4]+ 255.12000 154.5
[M+K]+ 276.04934 149.8
[M+H-H2O]+ 220.08344 137.6
[M+HCOO]- 282.08438 170.6
[M+CH3COO]- 296.10003 191.1
[M+Na-2H]- 258.06085 155.5
[M]+ 237.08563 152.9
[M]- 237.08673 152.9
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.