CID 493745

Schembl7700997

Structural Information

Molecular Formula
C14H13N7
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)N)N
InChI
InChI=1S/C14H13N7/c15-5-10-11-12(17)19-7-20-14(11)21(13(10)18)6-8-1-3-9(16)4-2-8/h1-4,7H,6,16,18H2,(H2,17,19,20)
InChIKey
YKBGJKWEMAMSEB-UHFFFAOYSA-N
Compound name
4,6-diamino-7-[(4-aminophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

279.12323 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13051 168.0
[M+Na]+ 302.11245 179.7
[M-H]- 278.11595 169.6
[M+NH4]+ 297.15705 179.6
[M+K]+ 318.08639 172.7
[M+H-H2O]+ 262.12049 151.7
[M+HCOO]- 324.12143 186.9
[M+CH3COO]- 338.13708 177.1
[M+Na-2H]- 300.09790 171.2
[M]+ 279.12268 161.0
[M]- 279.12378 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.