CID 3041229

Brn 0693732

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CCCCC1=C(NC2=C1C(=O)N(C(=O)N2C3=CC=CC=C3)C)C
InChI
InChI=1S/C18H21N3O2/c1-4-5-11-14-12(2)19-16-15(14)17(22)20(3)18(23)21(16)13-9-7-6-8-10-13/h6-10,19H,4-5,11H2,1-3H3
InChIKey
SAFXMDZMRRWQJA-UHFFFAOYSA-N
Compound name
5-butyl-3,6-dimethyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1634 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.17068 174.7
[M+Na]+ 334.15262 187.3
[M-H]- 310.15612 178.7
[M+NH4]+ 329.19722 188.6
[M+K]+ 350.12656 180.2
[M+H-H2O]+ 294.16066 165.8
[M+HCOO]- 356.16160 194.8
[M+CH3COO]- 370.17725 206.7
[M+Na-2H]- 332.13807 176.8
[M]+ 311.16285 179.6
[M]- 311.16395 179.6
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

No patent data available for this compound.