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

literature stripe

Patent stripe

patents stripe