CID 2732424

302822-05-5

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S₂

SMILES

CCOC(=O)C1=C(NC(=S)NC1C2=CC=CS2)C

InChI

InChI=1S/C12H14N2O2S2/c1-3-16-11(15)9-7(2)13-12(17)14-10(9)8-5-4-6-18-8/h4-6,10H,3H2,1-2H3,(H2,13,14,17)

InChIKey

XHSDNDGFRRFSTQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1
Patents: 282.04968 Da
Monoisotopic Mass: 1.7
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]+	283.056956	161.1
[M+Na]+	305.038898	169.2
[M-H]-	281.042404	162.6
[M+NH4]+	300.083503	175.9
[M+K]+	321.012838	162.7
[M+H-H2O]+	265.046940	155.2
[M+HCOO]-	327.047881	167.9
[M+CH3COO]-	341.063531	191.4
[M+Na-2H]-	303.024346	157.1
[M]+	282.04913142	160.3
[M]-	282.05022858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe