CID 261591

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

Structural Information

Molecular Formula
C6H5N3
SMILES
C1=CNC2=NC=NC=C21
InChI
InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
InChIKey
JJTNLWSCFYERCK-UHFFFAOYSA-N
Compound name
7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

68
References

13738
Patents

119.04835 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.05563 118.7
[M+Na]+ 142.03757 129.6
[M-H]- 118.04107 118.5
[M+NH4]+ 137.08217 139.4
[M+K]+ 158.01151 126.4
[M+H-H2O]+ 102.04561 111.5
[M+HCOO]- 164.04655 141.0
[M+CH3COO]- 178.06220 133.0
[M+Na-2H]- 140.02302 129.7
[M]+ 119.04780 118.3
[M]- 119.04890 118.3
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