CID 135434906

Chembl158416

Structural Information

Molecular Formula
C20H26N4O2
SMILES
CCCCCCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C20H26N4O2/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)15-9-11-16(26-2)12-10-15/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25)
InChIKey
MWAPYMQIRLITQN-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.20557 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.21285 184.7
[M+Na]+ 377.19479 192.5
[M-H]- 353.19829 185.4
[M+NH4]+ 372.23939 192.8
[M+K]+ 393.16873 186.1
[M+H-H2O]+ 337.20283 168.0
[M+HCOO]- 399.20377 200.6
[M+CH3COO]- 413.21942 225.5
[M+Na-2H]- 375.18024 186.2
[M]+ 354.20502 181.9
[M]- 354.20612 181.9
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.