CID 5271700

120386-04-1

Structural Information

Molecular Formula
C12H13N5O3
SMILES
CC(=O)OCCOCN1C=C(C2=C(N=CN=C21)N)C#N
InChI
InChI=1S/C12H13N5O3/c1-8(18)20-3-2-19-7-17-5-9(4-13)10-11(14)15-6-16-12(10)17/h5-6H,2-3,7H2,1H3,(H2,14,15,16)
InChIKey
OSLRPEOECOKMMD-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.10184 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10912 158.4
[M+Na]+ 298.09106 169.0
[M-H]- 274.09456 157.7
[M+NH4]+ 293.13566 170.9
[M+K]+ 314.06500 165.7
[M+H-H2O]+ 258.09910 142.6
[M+HCOO]- 320.10004 176.0
[M+CH3COO]- 334.11569 210.5
[M+Na-2H]- 296.07651 162.1
[M]+ 275.10129 157.7
[M]- 275.10239 157.7
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.