CID 734155

Methyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

CC1=C(C(=C(S1)N)C(=O)OC)C2=CC=CC=C2

InChI

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

InChIKey

AIHYNLWSPTZXGT-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 247.0667 Da
Monoisotopic Mass: 3.7
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]+	248.073976	154.8
[M+Na]+	270.055918	164.0
[M-H]-	246.059424	162.2
[M+NH4]+	265.100523	174.4
[M+K]+	286.029858	160.2
[M+H-H2O]+	230.063960	148.6
[M+HCOO]-	292.064901	175.1
[M+CH3COO]-	306.080551	193.7
[M+Na-2H]-	268.041366	154.2
[M]+	247.06615142	157.7
[M]-	247.06724858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe