CID 314603

6-[(4-chloroanilino)methyl]pteridine-2,4-diamine

Structural Information

Molecular Formula
C13H12ClN7
SMILES
C1=CC(=CC=C1NCC2=CN=C3C(=N2)C(=NC(=N3)N)N)Cl
InChI
InChI=1S/C13H12ClN7/c14-7-1-3-8(4-2-7)17-5-9-6-18-12-10(19-9)11(15)20-13(16)21-12/h1-4,6,17H,5H2,(H4,15,16,18,20,21)
InChIKey
GQYLDCYVZGDUET-UHFFFAOYSA-N
Compound name
6-[(4-chloroanilino)methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

301.08426 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09154 167.9
[M+Na]+ 324.07348 178.4
[M-H]- 300.07698 169.9
[M+NH4]+ 319.11808 178.3
[M+K]+ 340.04742 170.6
[M+H-H2O]+ 284.08152 157.7
[M+HCOO]- 346.08246 184.1
[M+CH3COO]- 360.09811 177.8
[M+Na-2H]- 322.05893 176.3
[M]+ 301.08371 167.3
[M]- 301.08481 167.3
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