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 180.4
[M+Na]+ 386.07812 185.8
[M-H]- 362.08162 183.2
[M+NH4]+ 381.12272 189.0
[M+K]+ 402.05206 176.9
[M+H-H2O]+ 346.08616 176.5
[M+HCOO]- 408.08710 191.9
[M+CH3COO]- 422.10275 206.2
[M+Na-2H]- 384.06357 179.6
[M]+ 363.08835 179.3
[M]- 363.08945 179.3
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