CID 3096984

111535-63-8

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
CCOC(=O)C1=C(NC(=S)N(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C)C
InChI
InChI=1S/C16H17N3O5S/c1-4-24-15(21)13-9(2)17-16(25)18(10(3)20)14(13)11-6-5-7-12(8-11)19(22)23/h5-8,14H,4H2,1-3H3,(H,17,25)
InChIKey
AGSMRMOFSMBDMQ-UHFFFAOYSA-N
Compound name
ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

363.0889 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09618 179.8
[M+Na]+ 386.07812 190.9
[M+NH4]+ 381.12272 184.0
[M+K]+ 402.05206 187.7
[M-H]- 362.08162 181.3
[M+Na-2H]- 384.06357 182.6
[M]+ 363.08835 181.7
[M]- 363.08945 181.7
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