CID 3041228

Brn 0562342

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CCCCC1=C(NC2=C1C(=O)N(C(=O)N2C)C)C3=CC=CC=C3
InChI
InChI=1S/C18H21N3O2/c1-4-5-11-13-14-16(20(2)18(23)21(3)17(14)22)19-15(13)12-9-7-6-8-10-12/h6-10,19H,4-5,11H2,1-3H3
InChIKey
XHENNCPEXMMHDG-UHFFFAOYSA-N
Compound name
5-butyl-1,3-dimethyl-6-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.170676 174.7
[M+Na]+ 334.152618 187.3
[M-H]- 310.156124 178.7
[M+NH4]+ 329.197223 188.6
[M+K]+ 350.126558 180.2
[M+H-H2O]+ 294.160660 165.8
[M+HCOO]- 356.161601 194.8
[M+CH3COO]- 370.177251 206.7
[M+Na-2H]- 332.138066 176.8
[M]+ 311.16285142 179.6
[M]- 311.16394858 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.