CID 23727981

Meriolin 3

Structural Information

Molecular Formula
C12H11N5O
SMILES
COC1=C2C(=CNC2=NC=C1)C3=NC(=NC=C3)N
InChI
InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
InChIKey
GGEWEQJWGGJUHO-UHFFFAOYSA-N
Compound name
4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
Patents

241.09636 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.10364 152.6
[M+Na]+ 264.08558 164.0
[M-H]- 240.08908 154.6
[M+NH4]+ 259.13018 166.6
[M+K]+ 280.05952 158.1
[M+H-H2O]+ 224.09362 143.2
[M+HCOO]- 286.09456 173.4
[M+CH3COO]- 300.11021 164.5
[M+Na-2H]- 262.07103 160.0
[M]+ 241.09581 153.2
[M]- 241.09691 153.2
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