CID 463119

5-[(4-dodecoxy-3-methoxy-phenyl)methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C24H38N4O2
SMILES
CCCCCCCCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C24H38N4O2/c1-3-4-5-6-7-8-9-10-11-12-15-30-21-14-13-19(17-22(21)29-2)16-20-18-27-24(26)28-23(20)25/h13-14,17-18H,3-12,15-16H2,1-2H3,(H4,25,26,27,28)
InChIKey
QUEAZXFWCVBKNE-UHFFFAOYSA-N
Compound name
5-[(4-dodecoxy-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.29947 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.30675 207.9
[M+Na]+ 437.28869 211.7
[M-H]- 413.29219 209.7
[M+NH4]+ 432.33329 214.9
[M+K]+ 453.26263 205.6
[M+H-H2O]+ 397.29673 196.2
[M+HCOO]- 459.29767 227.3
[M+CH3COO]- 473.31332 234.7
[M+Na-2H]- 435.27414 206.8
[M]+ 414.29892 212.4
[M]- 414.30002 212.4
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

No patent data available for this compound.