CID 2060012

206555-77-3

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

COC(=O)C1=CC=C(C=C1)C2=CSC(=N2)N

InChI

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

InChIKey

FKEIGGWJRUYGHR-UHFFFAOYSA-N

Compound name

methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 234.0463 Da
Monoisotopic Mass: 2.1
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]+	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