CID 87272081

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

Structural Information

Molecular Formula
C7H4ClN3O2
SMILES
C1=CNC2=NC(=NC(=C21)C(=O)O)Cl
InChI
InChI=1S/C7H4ClN3O2/c8-7-10-4(6(12)13)3-1-2-9-5(3)11-7/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
JYJJQIASHARUKN-UHFFFAOYSA-N
Compound name
2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

196.9992 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.006476 135.0
[M+Na]+ 219.988418 147.3
[M-H]- 195.991924 134.0
[M+NH4]+ 215.033023 152.9
[M+K]+ 235.962358 142.1
[M+H-H2O]+ 179.996460 128.7
[M+HCOO]- 241.997401 150.3
[M+CH3COO]- 256.013051 148.1
[M+Na-2H]- 217.973866 141.8
[M]+ 196.99865142 137.2
[M]- 196.99974858 137.2
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

patents stripe