CID 84015702

4-chloro-2-methyl-7h-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C8H6ClN3O2
SMILES
CC1=NC2=C(C(=CN2)C(=O)O)C(=N1)Cl
InChI
InChI=1S/C8H6ClN3O2/c1-3-11-6(9)5-4(8(13)14)2-10-7(5)12-3/h2H,1H3,(H,13,14)(H,10,11,12)
InChIKey
IFRBNRVHKIMXOU-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.01485 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.022126 139.9
[M+Na]+ 234.004068 152.6
[M-H]- 210.007574 139.1
[M+NH4]+ 229.048673 157.6
[M+K]+ 249.978008 147.2
[M+H-H2O]+ 194.012110 133.7
[M+HCOO]- 256.013051 154.8
[M+CH3COO]- 270.028701 152.9
[M+Na-2H]- 231.989516 145.4
[M]+ 211.01430142 142.8
[M]- 211.01539858 142.8
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.