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]+ 192.07675 139.2
[M+Na]+ 214.05869 150.0
[M-H]- 190.06219 138.1
[M+NH4]+ 209.10329 156.6
[M+K]+ 230.03263 146.0
[M+H-H2O]+ 174.06673 132.1
[M+HCOO]- 236.06767 158.5
[M+CH3COO]- 250.08332 178.0
[M+Na-2H]- 212.04414 145.3
[M]+ 191.06892 140.3
[M]- 191.07002 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.