CID 469881

Chembl326840

Structural Information

Molecular Formula
C14H12N6
SMILES
C1=CC=C(C=C1)CN2C(=C(C3=C(N=CN=C32)N)C#N)N
InChI
InChI=1S/C14H12N6/c15-6-10-11-12(16)18-8-19-14(11)20(13(10)17)7-9-4-2-1-3-5-9/h1-5,8H,7,17H2,(H2,16,18,19)
InChIKey
ZANXUSZQTVUPAL-UHFFFAOYSA-N
Compound name
4,6-diamino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

264.11234 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11962 163.1
[M+Na]+ 287.10156 175.0
[M-H]- 263.10506 164.7
[M+NH4]+ 282.14616 175.5
[M+K]+ 303.07550 167.7
[M+H-H2O]+ 247.10960 146.7
[M+HCOO]- 309.11054 181.7
[M+CH3COO]- 323.12619 172.7
[M+Na-2H]- 285.08701 167.3
[M]+ 264.11179 157.1
[M]- 264.11289 157.1
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