CID 490571

Chembl420384

Structural Information

Molecular Formula
C21H32N4O2
SMILES
CCCCCCCCCOC1=CC(=C(C=C1)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C21H32N4O2/c1-3-4-5-6-7-8-9-12-27-18-10-11-19(26-2)16(14-18)13-17-15-24-21(23)25-20(17)22/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,22,23,24,25)
InChIKey
XLOSXPIJNUVWSC-UHFFFAOYSA-N
Compound name
5-[(2-methoxy-5-nonoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

372.25253 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.25981 195.2
[M+Na]+ 395.24175 200.4
[M-H]- 371.24525 197.6
[M+NH4]+ 390.28635 203.9
[M+K]+ 411.21569 194.9
[M+H-H2O]+ 355.24979 184.1
[M+HCOO]- 417.25073 215.6
[M+CH3COO]- 431.26638 225.9
[M+Na-2H]- 393.22720 195.6
[M]+ 372.25198 198.6
[M]- 372.25308 198.6
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.