CID 88462

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

23
References

18
Patents

230.11676 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12404 152.2
[M+Na]+ 253.10598 160.8
[M-H]- 229.10948 156.0
[M+NH4]+ 248.15058 166.7
[M+K]+ 269.07992 156.6
[M+H-H2O]+ 213.11402 143.2
[M+HCOO]- 275.11496 175.6
[M+CH3COO]- 289.13061 195.6
[M+Na-2H]- 251.09143 158.1
[M]+ 230.11621 150.8
[M]- 230.11731 150.8
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