CID 490568

Chembl284851

Structural Information

Molecular Formula
C18H26N4O2
SMILES
CCCCCCOC1=CC(=C(C=C1)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C18H26N4O2/c1-3-4-5-6-9-24-15-7-8-16(23-2)13(11-15)10-14-12-21-18(20)22-17(14)19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,21,22)
InChIKey
IHKBFCOGKITTAD-UHFFFAOYSA-N
Compound name
5-[(5-hexoxy-2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

330.20557 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21285 182.2
[M+Na]+ 353.19479 188.8
[M-H]- 329.19829 185.3
[M+NH4]+ 348.23939 192.8
[M+K]+ 369.16873 184.0
[M+H-H2O]+ 313.20283 171.9
[M+HCOO]- 375.20377 203.7
[M+CH3COO]- 389.21942 217.0
[M+Na-2H]- 351.18024 184.2
[M]+ 330.20502 184.7
[M]- 330.20612 184.7
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