CID 486242

Chembl424113

Structural Information

Molecular Formula
C19H17N7
SMILES
C1=CC=C(C=C1)N(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C4=CC=CC=C4
InChI
InChI=1S/C19H17N7/c20-17-16-18(25-19(21)24-17)22-11-13(23-16)12-26(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11H,12H2,(H4,20,21,22,24,25)
InChIKey
WVNIWFAZVBLXHS-UHFFFAOYSA-N
Compound name
6-[(N-phenylanilino)methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

343.15454 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16182 180.2
[M+Na]+ 366.14376 187.7
[M-H]- 342.14726 186.1
[M+NH4]+ 361.18836 187.6
[M+K]+ 382.11770 180.5
[M+H-H2O]+ 326.15180 167.4
[M+HCOO]- 388.15274 200.6
[M+CH3COO]- 402.16839 189.1
[M+Na-2H]- 364.12921 189.2
[M]+ 343.15399 177.7
[M]- 343.15509 177.7
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