CID 13073192

82424-58-6

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

COC(=O)C1=C(C(=NS1)C2=CC=CC=C2)N

InChI

InChI=1S/C11H10N2O2S/c1-15-11(14)10-8(12)9(13-16-10)7-5-3-2-4-6-7/h2-6H,12H2,1H3

InChIKey

BCLABDHRUQOVHX-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-phenyl-1,2-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 234.0463 Da
Monoisotopic Mass: 2.7
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]+	235.05358	149.9
[M+Na]+	257.03552	159.1
[M-H]-	233.03902	155.9
[M+NH4]+	252.08012	168.4
[M+K]+	273.00946	155.6
[M+H-H2O]+	217.04356	142.9
[M+HCOO]-	279.04450	169.7
[M+CH3COO]-	293.06015	189.2
[M+Na-2H]-	255.02097	150.9
[M]+	234.04575	152.1
[M]-	234.04685	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe