CID 2787683

106720-50-7

Structural Information

Molecular Formula
C14H15N3O4S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C14H15N3O4S/c1-3-21-13(18)11-8(2)15-14(22)16-12(11)9-5-4-6-10(7-9)17(19)20/h4-7,12H,3H2,1-2H3,(H2,15,16,22)
InChIKey
TWRZPKOGAMULBM-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

321.07834 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 169.8
[M+Na]+ 344.06756 175.2
[M-H]- 320.07106 171.2
[M+NH4]+ 339.11216 179.5
[M+K]+ 360.04150 165.2
[M+H-H2O]+ 304.07560 166.3
[M+HCOO]- 366.07654 181.3
[M+CH3COO]- 380.09219 195.1
[M+Na-2H]- 342.05301 170.9
[M]+ 321.07779 165.9
[M]- 321.07889 165.9
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.