CID 5496048

4-amino-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C7H5N5
SMILES
C1=C(C2=C(N=CN=C2N1)N)C#N
InChI
InChI=1S/C7H5N5/c8-1-4-2-10-7-5(4)6(9)11-3-12-7/h2-3H,(H3,9,10,11,12)
InChIKey
GFIPINBJCGELKW-UHFFFAOYSA-N
Compound name
4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

159.05449 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.06177 131.9
[M+Na]+ 182.04371 144.1
[M-H]- 158.04721 130.3
[M+NH4]+ 177.08831 148.2
[M+K]+ 198.01765 139.2
[M+H-H2O]+ 142.05175 117.2
[M+HCOO]- 204.05269 150.0
[M+CH3COO]- 218.06834 143.3
[M+Na-2H]- 180.02916 139.1
[M]+ 159.05394 125.3
[M]- 159.05504 125.3
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