CID 314654

57963-47-0

Structural Information

Molecular Formula

C₁₄H₁₅N₇

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=CC=C3

InChI

InChI=1S/C14H15N7/c1-21(10-5-3-2-4-6-10)8-9-7-17-13-11(18-9)12(15)19-14(16)20-13/h2-7H,8H2,1H3,(H4,15,16,17,19,20)

InChIKey

CMGMRTNWNJMOJV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 16
Patents: 281.1389 Da
Monoisotopic Mass: -0.6
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]+	282.14618	165.5
[M+Na]+	304.12812	174.2
[M-H]-	280.13162	168.9
[M+NH4]+	299.17272	176.3
[M+K]+	320.10206	168.8
[M+H-H2O]+	264.13616	154.4
[M+HCOO]-	326.13710	186.6
[M+CH3COO]-	340.15275	175.8
[M+Na-2H]-	302.11357	174.2
[M]+	281.13835	164.0
[M]-	281.13945	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe