CID 45789986

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

Structural Information

Molecular Formula
C6H4ClN3
SMILES
C1=CNC2=CN=C(N=C21)Cl
InChI
InChI=1S/C6H4ClN3/c7-6-9-3-5-4(10-6)1-2-8-5/h1-3,8H
InChIKey
LWPPASWKWXDDFK-UHFFFAOYSA-N
Compound name
2-chloro-5H-pyrrolo[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

297
Patents

153.00937 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.01665 124.7
[M+Na]+ 175.99859 140.2
[M+NH4]+ 171.04319 133.9
[M+K]+ 191.97253 134.7
[M-H]- 152.00209 125.6
[M+Na-2H]- 173.98404 132.7
[M]+ 153.00882 127.4
[M]- 153.00992 127.4
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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