CID 428349

Nsc235791

Structural Information

Molecular Formula
C15H15N7O
SMILES
CC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C15H15N7O/c1-8(23)9-2-4-10(5-3-9)18-6-11-7-19-14-12(20-11)13(16)21-15(17)22-14/h2-5,7,18H,6H2,1H3,(H4,16,17,19,21,22)
InChIKey
APDLDELSQQVWMG-UHFFFAOYSA-N
Compound name
1-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

309.13382 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14110 173.3
[M+Na]+ 332.12304 182.1
[M-H]- 308.12654 175.6
[M+NH4]+ 327.16764 182.3
[M+K]+ 348.09698 175.9
[M+H-H2O]+ 292.13108 162.5
[M+HCOO]- 354.13202 192.9
[M+CH3COO]- 368.14767 182.6
[M+Na-2H]- 330.10849 180.2
[M]+ 309.13327 171.4
[M]- 309.13437 171.4
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