CID 3034542

83763-09-1

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

COC(=O)C1=CNC(=S)N1C2=CC=CC=C2

InChI

InChI=1S/C11H10N2O2S/c1-15-10(14)9-7-12-11(16)13(9)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,16)

InChIKey

LBAHSLRQMFWHLF-UHFFFAOYSA-N

Compound name

methyl 3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.0463 Da
Monoisotopic Mass: 1.5
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]+	235.053576	149.7
[M+Na]+	257.035518	159.8
[M-H]-	233.039024	153.6
[M+NH4]+	252.080123	166.8
[M+K]+	273.009458	155.1
[M+H-H2O]+	217.043560	142.7
[M+HCOO]-	279.044501	166.6
[M+CH3COO]-	293.060151	184.4
[M+Na-2H]-	255.020966	150.5
[M]+	234.04575142	151.6
[M]-	234.04684858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe