CID 82403624

2445793-07-5

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 139.4
[M+Na]+ 214.05869 151.9
[M+NH4]+ 209.10329 145.9
[M+K]+ 230.03263 149.0
[M-H]- 190.06219 138.3
[M+Na-2H]- 212.04414 144.2
[M]+ 191.06892 140.6
[M]- 191.07002 140.6
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.