CID 66523125

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

Structural Information

Molecular Formula
C8H8ClN3
SMILES
CCC1=CNC2=C1C(=NC=N2)Cl
InChI
InChI=1S/C8H8ClN3/c1-2-5-3-10-8-6(5)7(9)11-4-12-8/h3-4H,2H2,1H3,(H,10,11,12)
InChIKey
HXTUOLGGMWNTJZ-UHFFFAOYSA-N
Compound name
4-chloro-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
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 134.7
[M+Na]+ 204.029898 147.2
[M-H]- 180.033404 134.5
[M+NH4]+ 199.074503 154.2
[M+K]+ 220.003838 141.6
[M+H-H2O]+ 164.037940 127.7
[M+HCOO]- 226.038881 151.4
[M+CH3COO]- 240.054531 148.2
[M+Na-2H]- 202.015346 142.3
[M]+ 181.04013142 137.4
[M]- 181.04122858 137.4
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