CID 101067

2,4-diamino-5-(3-methoxybenzyl)pyrimidine

Structural Information

Molecular Formula
C12H14N4O
SMILES
COC1=CC=CC(=C1)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
InChIKey
VJSZGADWCZOKOK-UHFFFAOYSA-N
Compound name
5-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

2
Patents

230.11676 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12404 151.7
[M+Na]+ 253.10598 165.1
[M+NH4]+ 248.15058 159.0
[M+K]+ 269.07992 158.7
[M-H]- 229.10948 155.9
[M+Na-2H]- 251.09143 160.2
[M]+ 230.11621 154.7
[M]- 230.11731 154.7
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