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

9
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

literature stripe

Patent stripe

patents stripe