CID 428292

Nsc 233903

Structural Information

Molecular Formula

C₁₄H₁₄N₈O

SMILES

C1=CC(=CC=C1C(=O)N)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C14H14N8O/c15-11-10-13(22-14(17)21-11)19-6-9(20-10)5-18-8-3-1-7(2-4-8)12(16)23/h1-4,6,18H,5H2,(H2,16,23)(H4,15,17,19,21,22)

InChIKey

ZPJMMISCPNTYNE-UHFFFAOYSA-N

Compound name

4-[(2,4-diaminopteridin-6-yl)methylamino]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 310.12906 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.13634	170.7
[M+Na]+	333.11828	179.2
[M-H]-	309.12178	173.0
[M+NH4]+	328.16288	179.2
[M+K]+	349.09222	173.2
[M+H-H2O]+	293.12632	160.1
[M+HCOO]-	355.12726	191.2
[M+CH3COO]-	369.14291	179.9
[M+Na-2H]-	331.10373	178.1
[M]+	310.12851	167.1
[M]-	310.12961	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe