CID 452482

118043-69-9

Structural Information

Molecular Formula
C11H13N5O3
SMILES
C1=C(C2=C(N=CN=C2N1COC(CO)CO)N)C#N
InChI
InChI=1S/C11H13N5O3/c12-1-7-2-16(6-19-8(3-17)4-18)11-9(7)10(13)14-5-15-11/h2,5,8,17-18H,3-4,6H2,(H2,13,14,15)
InChIKey
VDFKVPHKTHDMBO-UHFFFAOYSA-N
Compound name
4-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

263.10184 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10912 156.0
[M+Na]+ 286.09106 165.9
[M-H]- 262.09456 153.2
[M+NH4]+ 281.13566 167.8
[M+K]+ 302.06500 162.1
[M+H-H2O]+ 246.09910 141.0
[M+HCOO]- 308.10004 171.2
[M+CH3COO]- 322.11569 205.0
[M+Na-2H]- 284.07651 159.4
[M]+ 263.10129 152.5
[M]- 263.10239 152.5
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

patents stripe