CID 16095233

4-[3-(allyloxy)benzyl]-5-ethyl-6-isopropoxy-2-(isopropylsulfanyl)pyrimidin

Structural Information

Molecular Formula
C22H30N2O2S
SMILES
CCC1=C(N=C(N=C1OC(C)C)SC(C)C)CC2=CC(=CC=C2)OCC=C
InChI
InChI=1S/C22H30N2O2S/c1-7-12-25-18-11-9-10-17(13-18)14-20-19(8-2)21(26-15(3)4)24-22(23-20)27-16(5)6/h7,9-11,13,15-16H,1,8,12,14H2,2-6H3
InChIKey
INZPDNMREZVVMS-UHFFFAOYSA-N
Compound name
5-ethyl-4-propan-2-yloxy-2-propan-2-ylsulfanyl-6-[(3-prop-2-enoxyphenyl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.2028 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21008 194.6
[M+Na]+ 409.19202 201.0
[M-H]- 385.19552 198.2
[M+NH4]+ 404.23662 204.5
[M+K]+ 425.16596 195.4
[M+H-H2O]+ 369.20006 184.9
[M+HCOO]- 431.20100 207.0
[M+CH3COO]- 445.21665 224.1
[M+Na-2H]- 407.17747 190.9
[M]+ 386.20225 202.1
[M]- 386.20335 202.1
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.