CID 463121

5-[(4-isopentyloxy-3-methoxy-phenyl)methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H24N4O2
SMILES
CC(C)CCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C17H24N4O2/c1-11(2)6-7-23-14-5-4-12(9-15(14)22-3)8-13-10-20-17(19)21-16(13)18/h4-5,9-11H,6-8H2,1-3H3,(H4,18,19,20,21)
InChIKey
MLAIGZFZGRSQBX-UHFFFAOYSA-N
Compound name
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1899 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19718 178.4
[M+Na]+ 339.17912 185.3
[M-H]- 315.18262 181.8
[M+NH4]+ 334.22372 189.5
[M+K]+ 355.15306 181.2
[M+H-H2O]+ 299.18716 168.5
[M+HCOO]- 361.18810 199.3
[M+CH3COO]- 375.20375 214.9
[M+Na-2H]- 337.16457 179.7
[M]+ 316.18935 180.0
[M]- 316.19045 180.0
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

No patent data available for this compound.