CID 5356682

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

Structural Information

Molecular Formula
C6H4ClN3
SMILES
C1=CNC2=C1C(=NC=N2)Cl
InChI
InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
InChIKey
BPTCCCTWWAUJRK-UHFFFAOYSA-N
Compound name
4-chloro-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

4082
Patents

153.00937 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.01665 125.0
[M+Na]+ 175.99859 137.5
[M-H]- 152.00209 124.7
[M+NH4]+ 171.04319 145.3
[M+K]+ 191.97253 132.5
[M+H-H2O]+ 136.00663 118.2
[M+HCOO]- 198.00757 142.4
[M+CH3COO]- 212.02322 139.1
[M+Na-2H]- 173.98404 134.5
[M]+ 153.00882 126.6
[M]- 153.00992 126.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe