CID 82403624

Lithium(1+) 2-{2-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl}acetate

Structural Information

Molecular Formula
C9H9N3O2
SMILES
CC1=NC=C2C(=CNC2=N1)CC(=O)O
InChI
InChI=1S/C9H9N3O2/c1-5-10-4-7-6(2-8(13)14)3-11-9(7)12-5/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKey
KCUDCOWXROSJKY-UHFFFAOYSA-N
Compound name
2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.06947 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 139.2
[M+Na]+ 214.058688 150.0
[M-H]- 190.062194 138.1
[M+NH4]+ 209.103293 156.6
[M+K]+ 230.032628 146.0
[M+H-H2O]+ 174.066730 132.1
[M+HCOO]- 236.067671 158.5
[M+CH3COO]- 250.083321 178.0
[M+Na-2H]- 212.044136 145.3
[M]+ 191.06892142 140.3
[M]- 191.07001858 140.3
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.