CID 11315582

1-(ethoxymethyl)-5-ethyl-6-[(1-nitro-2-naphthyl)sulfanyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C19H19N3O5S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)SC2=C(C3=CC=CC=C3C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H19N3O5S/c1-3-13-17(23)20-19(24)21(11-27-4-2)18(13)28-15-10-9-12-7-5-6-8-14(12)16(15)22(25)26/h5-10H,3-4,11H2,1-2H3,(H,20,23,24)
InChIKey
SJWDXMONYFQAJC-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-5-ethyl-6-(1-nitronaphthalen-2-yl)sulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.10455 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11183 191.2
[M+Na]+ 424.09377 199.0
[M-H]- 400.09727 195.3
[M+NH4]+ 419.13837 199.4
[M+K]+ 440.06771 188.3
[M+H-H2O]+ 384.10181 185.9
[M+HCOO]- 446.10275 205.8
[M+CH3COO]- 460.11840 214.4
[M+Na-2H]- 422.07922 195.2
[M]+ 401.10400 194.9
[M]- 401.10510 194.9
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.