CID 25149605

674799-96-3

Structural Information

Molecular Formula

C₁₃H₁₄N₆O

SMILES

C1=CC(=CC=C1CN)COC2=NC(=NC3=C2NC=N3)N

InChI

InChI=1S/C13H14N6O/c14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19)

InChIKey

UINSGVKWAFJDPI-UHFFFAOYSA-N

Compound name

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 127
Patents: 270.1229 Da
Monoisotopic Mass: 0.1
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]+	271.13018	159.0
[M+Na]+	293.11212	169.0
[M-H]-	269.11562	160.5
[M+NH4]+	288.15672	171.3
[M+K]+	309.08606	162.7
[M+H-H2O]+	253.12016	149.2
[M+HCOO]-	315.12110	180.0
[M+CH3COO]-	329.13675	169.8
[M+Na-2H]-	291.09757	165.9
[M]+	270.12235	158.5
[M]-	270.12345	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe