CID 5280039

Schembl6636291

Structural Information

Molecular Formula
C22H23N3O4
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC=[N+](C=C3)[O-])C(C)C)C
InChI
InChI=1S/C22H23N3O4/c1-13(2)18-19(20(26)17-10-14(3)9-15(4)11-17)25(22(28)23-21(18)27)12-16-5-7-24(29)8-6-16/h5-11,13H,12H2,1-4H3,(H,23,27,28)
InChIKey
RCWFYPMNTBTGPS-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

393.16885 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17613 195.0
[M+Na]+ 416.15807 203.3
[M-H]- 392.16157 199.3
[M+NH4]+ 411.20267 200.4
[M+K]+ 432.13201 191.8
[M+H-H2O]+ 376.16611 188.5
[M+HCOO]- 438.16705 210.2
[M+CH3COO]- 452.18270 213.3
[M+Na-2H]- 414.14352 195.8
[M]+ 393.16830 194.5
[M]- 393.16940 194.5
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