CID 463111

2,4-pyrimidinediamine, 5-((4-butoxy-3-methoxyphenyl)methyl)-

Structural Information

Molecular Formula
C16H22N4O2
SMILES
CCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C16H22N4O2/c1-3-4-7-22-13-6-5-11(9-14(13)21-2)8-12-10-19-16(18)20-15(12)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKey
CBVOSPUWDDLWCK-UHFFFAOYSA-N
Compound name
5-[(4-butoxy-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

302.1743 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18158 173.5
[M+Na]+ 325.16352 181.1
[M-H]- 301.16702 176.9
[M+NH4]+ 320.20812 185.2
[M+K]+ 341.13746 176.6
[M+H-H2O]+ 285.17156 163.6
[M+HCOO]- 347.17250 195.7
[M+CH3COO]- 361.18815 211.0
[M+Na-2H]- 323.14897 176.5
[M]+ 302.17375 175.3
[M]- 302.17485 175.3
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