CID 2759771

160133-75-5

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

CC1=CC=C(C=C1)C2=CSC(=C2N)C(=O)OC

InChI

InChI=1S/C13H13NO2S/c1-8-3-5-9(6-4-8)10-7-17-12(11(10)14)13(15)16-2/h3-7H,14H2,1-2H3

InChIKey

UJJDUVOANRRUHL-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 247.0667 Da
Monoisotopic Mass: 3.6
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]+	248.07398	155.4
[M+Na]+	270.05592	167.1
[M+NH4]+	265.10052	164.0
[M+K]+	286.02986	160.8
[M-H]-	246.05942	159.5
[M+Na-2H]-	268.04137	161.8
[M]+	247.06615	158.6
[M]-	247.06725	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe