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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.108376 146.7
[M+Na]+ 239.090318 154.9
[M-H]- 215.093824 150.3
[M+NH4]+ 234.134923 161.5
[M+K]+ 255.064258 150.9
[M+H-H2O]+ 199.098360 137.7
[M+HCOO]- 261.099301 170.6
[M+CH3COO]- 275.114951 191.4
[M+Na-2H]- 237.075766 154.0
[M]+ 216.10055142 144.6
[M]- 216.10164858 144.6
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