CID 84015702

1547795-68-5

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]+ 212.02213 139.9
[M+Na]+ 234.00407 152.6
[M-H]- 210.00757 139.1
[M+NH4]+ 229.04867 157.6
[M+K]+ 249.97801 147.2
[M+H-H2O]+ 194.01211 133.7
[M+HCOO]- 256.01305 154.8
[M+CH3COO]- 270.02870 152.9
[M+Na-2H]- 231.98952 145.4
[M]+ 211.01430 142.8
[M]- 211.01540 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.