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

92
Patents

181.04068 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.047956 134.9
[M+Na]+ 204.029898 148.4
[M-H]- 180.033404 135.1
[M+NH4]+ 199.074503 154.8
[M+K]+ 220.003838 142.8
[M+H-H2O]+ 164.037940 128.4
[M+HCOO]- 226.038881 151.7
[M+CH3COO]- 240.054531 148.9
[M+Na-2H]- 202.015346 141.8
[M]+ 181.04013142 138.0
[M]- 181.04122858 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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