CID 5742599

Chembl432136

Structural Information

Molecular Formula
C13H14N6
SMILES
C1=CC=C(C=C1)NCC2=CNC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C13H14N6/c14-11-10-8(6-16-9-4-2-1-3-5-9)7-17-12(10)19-13(15)18-11/h1-5,7,16H,6H2,(H5,14,15,17,18,19)
InChIKey
UMOSRKWZUFNHKM-UHFFFAOYSA-N
Compound name
5-(anilinomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

254.12799 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13527 153.5
[M+Na]+ 277.11721 162.9
[M-H]- 253.12071 156.4
[M+NH4]+ 272.16181 167.6
[M+K]+ 293.09115 156.3
[M+H-H2O]+ 237.12525 144.4
[M+HCOO]- 299.12619 176.8
[M+CH3COO]- 313.14184 164.8
[M+Na-2H]- 275.10266 161.1
[M]+ 254.12744 150.6
[M]- 254.12854 150.6
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