CID 516670

Chembl180585

Structural Information

Molecular Formula

C₁₁H₁₂N₄O

SMILES

C1=CC=C(C=C1)COC2=CN=C(N=C2N)N

InChI

InChI=1S/C11H12N4O/c12-10-9(6-14-11(13)15-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)

InChIKey

QTGZSAGXWPWQQX-UHFFFAOYSA-N

Compound name

5-phenylmethoxypyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 216.1011 Da
Monoisotopic Mass: 1.0
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]+	217.10838	146.7
[M+Na]+	239.09032	154.9
[M-H]-	215.09382	150.3
[M+NH4]+	234.13492	161.5
[M+K]+	255.06426	150.9
[M+H-H2O]+	199.09836	137.7
[M+HCOO]-	261.09930	170.6
[M+CH3COO]-	275.11495	191.4
[M+Na-2H]-	237.07577	154.0
[M]+	216.10055	144.6
[M]-	216.10165	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe