CID 16095244

4-[3-(allyloxy)benzyl]-5-ethyl-6-isobutyloxy-2-(isobutylsulfanyl)pyrimidin

Structural Information

Molecular Formula
C24H34N2O2S
SMILES
CCC1=C(N=C(N=C1OCC(C)C)SCC(C)C)CC2=CC(=CC=C2)OCC=C
InChI
InChI=1S/C24H34N2O2S/c1-7-12-27-20-11-9-10-19(13-20)14-22-21(8-2)23(28-15-17(3)4)26-24(25-22)29-16-18(5)6/h7,9-11,13,17-18H,1,8,12,14-16H2,2-6H3
InChIKey
DFOYBUKFWDTXKG-UHFFFAOYSA-N
Compound name
5-ethyl-4-(2-methylpropoxy)-2-(2-methylpropylsulfanyl)-6-[(3-prop-2-enoxyphenyl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.2341 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.24138 203.2
[M+Na]+ 437.22332 208.6
[M-H]- 413.22682 206.4
[M+NH4]+ 432.26792 211.9
[M+K]+ 453.19726 202.7
[M+H-H2O]+ 397.23136 193.1
[M+HCOO]- 459.23230 215.0
[M+CH3COO]- 473.24795 229.9
[M+Na-2H]- 435.20877 198.5
[M]+ 414.23355 211.4
[M]- 414.23465 211.4
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.