CID 130068166

2,4-dichloro-5-methyl-7h-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C8H5Cl2N3O2
SMILES
CC1=C(NC2=C1C(=NC(=N2)Cl)Cl)C(=O)O
InChI
InChI=1S/C8H5Cl2N3O2/c1-2-3-5(9)12-8(10)13-6(3)11-4(2)7(14)15/h1H3,(H,14,15)(H,11,12,13)
InChIKey
RTUHMLDIQYQXCH-UHFFFAOYSA-N
Compound name
2,4-dichloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.97588 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.98316 144.8
[M+Na]+ 267.96510 158.5
[M-H]- 243.96860 143.6
[M+NH4]+ 263.00970 161.7
[M+K]+ 283.93904 152.1
[M+H-H2O]+ 227.97314 139.3
[M+HCOO]- 289.97408 154.5
[M+CH3COO]- 303.98973 157.3
[M+Na-2H]- 265.95055 148.8
[M]+ 244.97533 148.9
[M]- 244.97643 148.9
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.