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

4
Patents

196.9992 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.00648 135.0
[M+Na]+ 219.98842 147.3
[M-H]- 195.99192 134.0
[M+NH4]+ 215.03302 152.9
[M+K]+ 235.96236 142.1
[M+H-H2O]+ 179.99646 128.7
[M+HCOO]- 241.99740 150.3
[M+CH3COO]- 256.01305 148.1
[M+Na-2H]- 217.97387 141.8
[M]+ 196.99865 137.2
[M]- 196.99975 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