CID 135538718

7-cn-9-(2,4-diohbu)-7-deazag

Structural Information

Molecular Formula
C11H13N5O3
SMILES
C1=C(C2=C(N1C[C@H](CCO)O)N=C(NC2=O)N)C#N
InChI
InChI=1S/C11H13N5O3/c12-3-6-4-16(5-7(18)1-2-17)9-8(6)10(19)15-11(13)14-9/h4,7,17-18H,1-2,5H2,(H3,13,14,15,19)/t7-/m0/s1
InChIKey
PTCOREUWJYMEKE-ZETCQYMHSA-N
Compound name
2-amino-7-[(2S)-2,4-dihydroxybutyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.10184 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10912 159.1
[M+Na]+ 286.09106 169.6
[M-H]- 262.09456 155.4
[M+NH4]+ 281.13566 170.4
[M+K]+ 302.06500 164.7
[M+H-H2O]+ 246.09910 144.6
[M+HCOO]- 308.10004 172.9
[M+CH3COO]- 322.11569 203.6
[M+Na-2H]- 284.07651 161.1
[M]+ 263.10129 153.6
[M]- 263.10239 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

literature stripe

Patent stripe

No patent data available for this compound.