CID 13041144

4-chloro-5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C8H8ClN3
SMILES
CC1=C(NC2=C1C(=NC=N2)Cl)C
InChI
InChI=1S/C8H8ClN3/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H,10,11,12)
InChIKey
NVVPXBSOUBMECG-UHFFFAOYSA-N
Compound name
4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

81
Patents

181.04068 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04796 134.1
[M+Na]+ 204.02990 149.9
[M+NH4]+ 199.07450 143.0
[M+K]+ 220.00384 144.3
[M-H]- 180.03340 135.1
[M+Na-2H]- 202.01535 141.0
[M]+ 181.04013 137.0
[M]- 181.04123 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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