CID 490570

Chembl78648

Structural Information

Molecular Formula
C20H30N4O2
SMILES
CCCCCCCCOC1=CC(=C(C=C1)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C20H30N4O2/c1-3-4-5-6-7-8-11-26-17-9-10-18(25-2)15(13-17)12-16-14-23-20(22)24-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,23,24)
InChIKey
ALACOZSEHQPASW-UHFFFAOYSA-N
Compound name
5-[(2-methoxy-5-octoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

358.23688 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.24416 190.9
[M+Na]+ 381.22610 196.6
[M-H]- 357.22960 193.5
[M+NH4]+ 376.27070 200.2
[M+K]+ 397.20004 191.3
[M+H-H2O]+ 341.23414 180.1
[M+HCOO]- 403.23508 211.7
[M+CH3COO]- 417.25073 222.9
[M+Na-2H]- 379.21155 191.8
[M]+ 358.23633 194.0
[M]- 358.23743 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.