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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	364.096176	180.4
[M+Na]+	386.078118	185.8
[M-H]-	362.081624	183.2
[M+NH4]+	381.122723	189.0
[M+K]+	402.052058	176.9
[M+H-H2O]+	346.086160	176.5
[M+HCOO]-	408.087101	191.9
[M+CH3COO]-	422.102751	206.2
[M+Na-2H]-	384.063566	179.6
[M]+	363.08835142	179.3
[M]-	363.08944858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe