CID 2748280

123629-45-8

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

CCOC(=O)C1=C(NC(=S)NC1C2=CC=CO2)C

InChI

InChI=1S/C12H14N2O3S/c1-3-16-11(15)9-7(2)13-12(18)14-10(9)8-5-4-6-17-8/h4-6,10H,3H2,1-2H3,(H2,13,14,18)

InChIKey

ZMMCCRDZRJWDQX-UHFFFAOYSA-N

Compound name

ethyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 266.0725 Da
Monoisotopic Mass: 1.1
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]+	267.079776	159.9
[M+Na]+	289.061718	167.8
[M-H]-	265.065224	162.3
[M+NH4]+	284.106323	173.7
[M+K]+	305.035658	164.0
[M+H-H2O]+	249.069760	153.3
[M+HCOO]-	311.070701	171.5
[M+CH3COO]-	325.086351	189.1
[M+Na-2H]-	287.047166	158.1
[M]+	266.07195142	159.9
[M]-	266.07304858	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe