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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.