CID 474600

Schembl7133600

Structural Information

Molecular Formula
C21H26N2O4
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CCCC2CO)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H26N2O4/c1-4-18-19(25)22-21(26)23(11-15-6-5-7-16(15)12-24)20(18)27-17-9-13(2)8-14(3)10-17/h6,8-10,16,24H,4-5,7,11-12H2,1-3H3,(H,22,25,26)
InChIKey
KAUGGFJFQQHYAV-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenoxy)-5-ethyl-1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

370.18927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.196546 188.9
[M+Na]+ 393.178488 197.9
[M-H]- 369.181994 194.5
[M+NH4]+ 388.223093 199.5
[M+K]+ 409.152428 191.6
[M+H-H2O]+ 353.186530 179.7
[M+HCOO]- 415.187471 206.8
[M+CH3COO]- 429.203121 215.1
[M+Na-2H]- 391.163936 186.1
[M]+ 370.18872142 191.5
[M]- 370.18981858 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe