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

62
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 134.7
[M+Na]+ 204.02990 147.2
[M-H]- 180.03340 134.5
[M+NH4]+ 199.07450 154.2
[M+K]+ 220.00384 141.6
[M+H-H2O]+ 164.03794 127.7
[M+HCOO]- 226.03888 151.4
[M+CH3COO]- 240.05453 148.2
[M+Na-2H]- 202.01535 142.3
[M]+ 181.04013 137.4
[M]- 181.04123 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